2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid

C35H40ClN2O8S2+ — CID 164530214

IUPAC2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid
SMILESCC(CC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/Nc4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(C(=O)O)ccc21)S(=O)(=O)O
InChIInChI=1S/C35H39ClN2O8S2/c1-21(47(41,42)43)17-18-38-29-14-9-24(33(39)40)19-27(29)35(4,5)31(38)16-11-23-8-6-7-22(32(23)36)10-15-30-34(2,3)26-20-25(48(44,45)46)12-13-28(26)37-30/h9-16,19-21H,6-8,17-18H2,1-5H3,(H3,39,40,41,42,43,44,45,46)/p+1
InChIKeyCUGBUOJGLOLOEU-UHFFFAOYSA-O
MW716.30 g/mol
LogP7.12
Rot. Bonds9

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid (PubChem CID 164530214) has the molecular formula C35H40ClN2O8S2+ and a molecular weight of 716.30 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid
PubChem CID164530214
Molecular FormulaC35H40ClN2O8S2+
Molecular Weight716.30 g/mol
Exact Mass715.19
IUPAC Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid
SMILESCC(CC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/Nc4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(C(=O)O)ccc21)S(=O)(=O)O
InChIInChI=1S/C35H39ClN2O8S2/c1-21(47(41,42)43)17-18-38-29-14-9-24(33(39)40)19-27(29)35(4,5)31(38)16-11-23-8-6-7-22(32(23)36)10-15-30-34(2,3)26-20-25(48(44,45)46)12-13-28(26)37-30/h9-16,19-21H,6-8,17-18H2,1-5H3,(H3,39,40,41,42,43,44,45,46)/p+1
InChIKeyCUGBUOJGLOLOEU-UHFFFAOYSA-O
XLogP7.12
TPSA161.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.30
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid with MolForge

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Related Compounds

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 122625960
(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid
CID 23639272
sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 178184112
4-[5-carboxy-2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron
CID 74405888
2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
CID 78117466
2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102528077
2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 167117190
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide
CID 87355762
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-sulfonic acid
CID 167996638
2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
CID 76652552
2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid
CID 90918929
2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
CID 177483228

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid (CID 164530214) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid is CC(CC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/Nc4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(C(=O)O)ccc21)S(=O)(=O)O.
What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid?
The InChIKey is CUGBUOJGLOLOEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H39ClN2O8S2/c1-21(47(41,42)43)17-18-38-29-14-9-24(33(39)40)19-27(29)35(4,5)31(38)16-11-23-8-6-7-22(32(23)36)10-15-30-34(2,3)26-20-25(48(44,45)46)12-13-28(26)37-30/h9-16,19-21H,6-8,17-18H2,1-5H3,(H3,39,40,41,42,43,44,45,46)/p+1.
What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid?
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid has a molecular weight of 716.30 g/mol, XLogP of 7.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfobutyl)indol-1-ium-5-carboxylic acid is sourced from PubChem (CID 164530214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).