https://scidata.unf.edu/facet/00012840
generated at: 2022-12-12 21:59:53.251980
version: 2

SciData JSON-LD chemical twin file for 1-hexyl-3-methylimidazol-3-ium;iodide
type: scidataFramework
uid: chalklab_chemtwin_CZIUVCSYOGFUPH-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/CZIUVCSYOGFUPH-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_24859
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-hexyl-3-methylimidazol-3-ium;iodide
iupacname: 1-hexyl-3-methylimidazol-3-ium;iodide
formula: C10H19IN2
molweight: 294.18
monoisotopicmass: 294.059
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C10H19N2.HI/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
inchikey: CZIUVCSYOGFUPH-UHFFFAOYSA-M
csmiles: [I-].C1=C[N+](=CN1C)CCCCCC
ismiles: CCCCCCn1cc[n+](C)c1.[I-]
casrn: 178631-05-5
pubchem: 12036651
dsstox: DTXSID0047951

descriptor
type: CHEMINF_000123
heavy atom: 13
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 1
h bond donor: 0
rotatable bond: 5
covalent unit: 2
tautomers: 1
aromatic rings: 1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0000436
chemont: CHEMONTID:0000078
chemont: CHEMONTID:0002310
chemont: CHEMONTID:0002311
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0003932
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557

1
type: NCIT C1940
name: Iodine
element: obo:CHEBI_24859

2
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

3
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

4
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 6.7244
ycoord: 3.6932
zcoord: 0.0000
charge: -1

2
type: CHEBI_33250
element: element/2/
xcoord: 3.1350
ycoord: 5.0369
zcoord: 0.0000
singlebonds: 3

3
type: CHEBI_33250
element: element/2/
xcoord: 3.6350
ycoord: 6.5758
zcoord: 0.0000
singlebonds: 2
doublebonds: 1
charge: 1

4
type: CHEBI_33250
element: element/3/
xcoord: 2.2690
ycoord: 3.5369
zcoord: 0.0000
singlebonds: 4

5
type: CHEBI_33250
element: element/3/
xcoord: 2.2690
ycoord: 2.5369
zcoord: 0.0000
singlebonds: 4

6
type: CHEBI_33250
element: element/3/
xcoord: 3.1350
ycoord: 4.0369
zcoord: 0.0000
singlebonds: 4

7
type: CHEBI_33250
element: element/3/
xcoord: 1.4030
ycoord: 2.0369
zcoord: 0.0000
singlebonds: 4

8
type: CHEBI_33250
element: element/3/
xcoord: 1.4030
ycoord: 1.0369
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/3/
xcoord: 3.9440
ycoord: 5.6247
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 2.3260
ycoord: 5.6247
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 0.5369
ycoord: 0.5369
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/3/
xcoord: 2.6350
ycoord: 6.5758
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

13
type: CHEBI_33250
element: element/3/
xcoord: 4.2228
ycoord: 7.3848
zcoord: 0.0000
singlebonds: 4

14
type: CHEBI_33250
element: element/4/
xcoord: 2.0569
ycoord: 4.1196
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/4/
xcoord: 1.6584
ycoord: 3.4293
zcoord: 0.0000
singlebonds: 1

16
type: CHEBI_33250
element: element/4/
xcoord: 2.4810
ycoord: 1.9543
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/4/
xcoord: 2.8796
ycoord: 2.6446
zcoord: 0.0000
singlebonds: 1

18
type: CHEBI_33250
element: element/4/
xcoord: 3.3471
ycoord: 3.4543
zcoord: 0.0000
singlebonds: 1

19
type: CHEBI_33250
element: element/4/
xcoord: 3.7456
ycoord: 4.1446
zcoord: 0.0000
singlebonds: 1

20
type: CHEBI_33250
element: element/4/
xcoord: 1.1909
ycoord: 2.6196
zcoord: 0.0000
singlebonds: 1

21
type: CHEBI_33250
element: element/4/
xcoord: 0.7924
ycoord: 1.9293
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/4/
xcoord: 1.6150
ycoord: 0.4543
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/4/
xcoord: 2.0135
ycoord: 1.1446
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/4/
xcoord: 4.5337
ycoord: 5.4331
zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
element: element/4/
xcoord: 1.7363
ycoord: 5.4331
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/4/
xcoord: 2.2706
ycoord: 7.0774
zcoord: 0.0000
singlebonds: 1

27
type: CHEBI_33250
element: element/4/
xcoord: 0.2269
ycoord: 1.0739
zcoord: 0.0000
singlebonds: 1

28
type: CHEBI_33250
element: element/4/
xcoord: 0.0000
ycoord: 0.2269
zcoord: 0.0000
singlebonds: 1

29
type: CHEBI_33250
element: element/4/
xcoord: 0.8469
ycoord: 0.0000
zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/4/
xcoord: 4.7244
ycoord: 7.0204
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/4/
xcoord: 4.5872
ycoord: 7.8864
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/4/
xcoord: 3.7212
ycoord: 7.7492
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/6/

2
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/9/

3
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/10/

4
type: SIO_011118
order: 2
atoms: atom/3/
atoms: atom/9/

5
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/12/

6
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/13/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/5/

8
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/6/

9
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/14/

10
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/15/

11
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/7/

12
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/16/

13
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/17/

14
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/18/

15
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/19/

16
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/8/

17
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/20/

18
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/21/

19
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/11/

20
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/22/

21
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/23/

22
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/24/

23
type: SIO_011118
order: 2
atoms: atom/10/
atoms: atom/12/

24
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/25/

25
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/27/

26
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/28/

27
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/29/

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

29
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/30/

30
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/31/

31
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/32/

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/