https://scidata.unf.edu/facet/00011827
generated at: 2022-12-12 18:03:04.370202
version: 2

SciData JSON-LD chemical twin file for 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate
type: scidataFramework
uid: chalklab_chemtwin_AEKCBEATQIDRJQ-UHFFFAOYSA-M
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/AEKCBEATQIDRJQ-UHFFFAOYSA-M.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_26833
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate
iupacname: 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate
formula: C9H21NO4S
molweight: 239.33
monoisotopicmass: 239.119
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C7H16N.C2H6O4S/c1-3-8(2)6-4-5-7-8;1-2-6-7(3,4)5/h3-7H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
inchikey: AEKCBEATQIDRJQ-UHFFFAOYSA-M
csmiles: CCOS([O-])(=O)=O.CC[N+]1(C)CCCC1
ismiles: CC[N+]1(CCCC1)C.CCOS(=O)(=O)[O-]
pubchem: 86645097

descriptor
type: CHEMINF_000123
heavy atom: 15
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 4
h bond donor: 0
rotatable bond: 2
covalent unit: 2
tautomers: -1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000264
chemont: CHEMONTID:0000403
chemont: CHEMONTID:0003455
chemont: CHEMONTID:0001185
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0002449
chemont: CHEMONTID:0003449
chemont: CHEMONTID:0003456
chemont: CHEMONTID:0003609
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004225

1
type: NCIT C1940
name: Sulfur
element: obo:CHEBI_26833

2
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

3
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

4
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

5
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 0.8660
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

2
type: CHEBI_33250
element: element/2/
xcoord: 1.7320
ycoord: 1.3660
zcoord: 0.0000
singlebonds: 2

3
type: CHEBI_33250
element: element/2/
xcoord: 0.0000
ycoord: 0.3660
zcoord: 0.0000
singlebonds: 1
charge: -1

4
type: CHEBI_33250
element: element/2/
xcoord: 0.3660
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 1.3660
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 2.4123
ycoord: 5.3080
zcoord: 0.0000
singlebonds: 4
charge: 1

7
type: CHEBI_33250
element: element/4/
xcoord: 3.2213
ycoord: 5.8957
zcoord: 0.0000
singlebonds: 4

8
type: CHEBI_33250
element: element/4/
xcoord: 1.6032
ycoord: 5.8957
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/4/
xcoord: 2.9123
ycoord: 6.8468
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/4/
xcoord: 1.9123
ycoord: 6.8468
zcoord: 0.0000
singlebonds: 4

11
type: CHEBI_33250
element: element/4/
xcoord: 1.8245
ycoord: 4.4989
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/4/
xcoord: 3.0000
ycoord: 4.4989
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/4/
xcoord: 0.8300
ycoord: 4.6035
zcoord: 0.0000
singlebonds: 4

14
type: CHEBI_33250
element: element/4/
xcoord: 2.5981
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 4

15
type: CHEBI_33250
element: element/4/
xcoord: 3.4641
ycoord: 1.3660
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/5/
xcoord: 3.5313
ycoord: 5.3588
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/5/
xcoord: 3.7877
ycoord: 6.1479
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 1.0368
ycoord: 6.1479
zcoord: 0.0000
singlebonds: 1

19
type: CHEBI_33250
element: element/5/
xcoord: 1.2932
ycoord: 5.3588
zcoord: 0.0000
singlebonds: 1

20
type: CHEBI_33250
element: element/5/
xcoord: 3.5187
ycoord: 6.9757
zcoord: 0.0000
singlebonds: 1

21
type: CHEBI_33250
element: element/5/
xcoord: 2.8475
ycoord: 7.4634
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/5/
xcoord: 1.9771
ycoord: 7.4634
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/5/
xcoord: 1.3058
ycoord: 6.9757
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/5/
xcoord: 1.6536
ycoord: 3.9030
zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
element: element/5/
xcoord: 2.3817
ycoord: 4.2272
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/5/
xcoord: 2.4985
ycoord: 4.1345
zcoord: 0.0000
singlebonds: 1

27
type: CHEBI_33250
element: element/5/
xcoord: 3.3645
ycoord: 3.9974
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 3.5016
ycoord: 4.8634
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
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zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/5/
xcoord: 0.2134
ycoord: 4.6683
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/5/
xcoord: 0.7652
ycoord: 3.9869
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/5/
xcoord: 2.1996
ycoord: 0.3911
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/5/
xcoord: 2.9966
ycoord: 0.3911
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/5/
xcoord: 3.7741
ycoord: 0.8291
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/5/
xcoord: 4.0010
ycoord: 1.6760
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/5/
xcoord: 3.1541
ycoord: 1.9030
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/2/

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/3/

3
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/4/

4
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/5/

5
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/14/

6
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/7/

7
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/8/

8
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/11/

9
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/12/

10
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/9/

11
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/16/

12
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/17/

13
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/10/

14
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/18/

15
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/19/

16
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/10/

17
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/20/

18
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/21/

19
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/22/

20
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/23/

21
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/13/

22
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/24/

23
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/25/

24
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/26/

25
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/27/

26
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/28/

27
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/29/

28
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/30/

29
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/31/

30
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/15/

31
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/32/

32
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/33/

33
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/34/

34
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/35/

35
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/36/

Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/