https://scidata.unf.edu/facet/00012046
generated at: 2022-12-12 18:21:48.611861
version: 2

SciData JSON-LD chemical twin file for 2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium;chloride
type: scidataFramework
uid: chalklab_chemtwin_ITPDYQOUSLNIHG-UHFFFAOYSA-N
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/ITPDYQOUSLNIHG-UHFFFAOYSA-N.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_23116
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: 2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium;chloride
iupacname: 2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium;chloride
formula: C25H30ClI2NO3
molweight: 681.8
monoisotopicmass: 681.0
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H
inchikey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
casrn: 19774-82-4
pubchem: 441325
chemspider: 27664
chebi: 2664
chembl: CHEMBL1083993
dsstox: DTXSID7037185

descriptor
type: CHEMINF_000123
heavy atom: 32
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 4
h bond donor: 1
rotatable bond: 11
covalent unit: 2
tautomers: -1
aromatic rings: 3
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0004603
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0000118
chemont: CHEMONTID:0003670
chemont: CHEMONTID:0004296
chemont: CHEMONTID:0004297
chemont: CHEMONTID:0000128
chemont: CHEMONTID:0000301
chemont: CHEMONTID:0000321
chemont: CHEMONTID:0001032
chemont: CHEMONTID:0001101
chemont: CHEMONTID:0001518
chemont: CHEMONTID:0002239
chemont: CHEMONTID:0002341
chemont: CHEMONTID:0003218
chemont: CHEMONTID:0003921
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004140
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557
chemont: CHEMONTID:0004742

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

2
type: NCIT C1940
name: Chlorine
element: obo:CHEBI_23116

3
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

4
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

5
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

6
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

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element: element/1/
xcoord: 6.1042
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zcoord: 0.0000
singlebonds: 1

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xcoord: 6.8186
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zcoord: 0.0000
singlebonds: 1

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element: element/2/
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ycoord: 12.1051
zcoord: 0.0000
singlebonds: 1

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element: element/3/
xcoord: 3.2152
ycoord: 2.3303
zcoord: 0.0000
singlebonds: 2

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zcoord: 0.0000
singlebonds: 2

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zcoord: 0.0000
doublebonds: 1

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singlebonds: 3

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zcoord: 0.0000
singlebonds: 4

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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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zcoord: 0.0000
singlebonds: 4

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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/