3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid

C31H36Cl2N5O5S+ — CID 6310119

IUPAC3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid
SMILESCCOC(=O)c1cc2c(cc1Cl)N(CC)C/C(=C\C=C\c1n(CC)c3cc(Cl)c(C#N)cc3[n+]1CC)N2CCCS(=O)(=O)O
InChIInChI=1S/C31H35Cl2N5O5S/c1-5-35-20-22(11-9-12-30-36(6-2)27-15-21(19-34)24(32)17-29(27)37(30)7-3)38(13-10-14-44(40,41)42)28-16-23(31(39)43-8-4)25(33)18-26(28)35/h9,11-12,15-18H,5-8,10,13-14,20H2,1-4H3/p+1
InChIKeyKWLMHMQSPVUPCC-UHFFFAOYSA-O
MW661.63 g/mol
LogP5.85
Rot. Bonds11

About 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid

3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid (PubChem CID 6310119) has the molecular formula C31H36Cl2N5O5S+ and a molecular weight of 661.63 g/mol. Its IUPAC name is 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid
PubChem CID6310119
Molecular FormulaC31H36Cl2N5O5S+
Molecular Weight661.63 g/mol
Exact Mass660.18
IUPAC Name3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid
SMILESCCOC(=O)c1cc2c(cc1Cl)N(CC)C/C(=C\C=C\c1n(CC)c3cc(Cl)c(C#N)cc3[n+]1CC)N2CCCS(=O)(=O)O
InChIInChI=1S/C31H35Cl2N5O5S/c1-5-35-20-22(11-9-12-30-36(6-2)27-15-21(19-34)24(32)17-29(27)37(30)7-3)38(13-10-14-44(40,41)42)28-16-23(31(39)43-8-4)25(33)18-26(28)35/h9,11-12,15-18H,5-8,10,13-14,20H2,1-4H3/p+1
InChIKeyKWLMHMQSPVUPCC-UHFFFAOYSA-O
XLogP5.85
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 3681841
3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 4246950
3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-5-(ethylcarbamoyl)-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 59919391
4-[(2Z)-5,6-dichloro-2-[(2E,4E)-5-(5,6-dichloro-1-ethyl-3-hexylbenzimidazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid
CID 140867885
3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid
CID 59973633
3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 59098828
4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate
CID 137241656
3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide
CID 56841120
3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 177417552
4-[5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-7,7a-dihydrobenzimidazol-1-yl]butane-1-sulfonic acid
CID 78410991
3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid
CID 59919373

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid (CID 6310119) is 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid is CCOC(=O)c1cc2c(cc1Cl)N(CC)C/C(=C\C=C\c1n(CC)c3cc(Cl)c(C#N)cc3[n+]1CC)N2CCCS(=O)(=O)O.
What is the InChIKey of 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid?
The InChIKey is KWLMHMQSPVUPCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35Cl2N5O5S/c1-5-35-20-22(11-9-12-30-36(6-2)27-15-21(19-34)24(32)17-29(27)37(30)7-3)38(13-10-14-44(40,41)42)28-16-23(31(39)43-8-4)25(33)18-26(28)35/h9,11-12,15-18H,5-8,10,13-14,20H2,1-4H3/p+1.
What are the key properties of 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid?
3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid has a molecular weight of 661.63 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-6-chloro-2-[(E)-3-(5-chloro-6-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-7-ethoxycarbonyl-4-ethyl-3H-quinoxalin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6310119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).