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

C31H40Cl2N5O7S2+ — CID 59919391

IUPAC3-[(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
SMILESCCNC(=O)c1cc2c(cc1Cl)n(CC)c(/C=C/C=C1\N(CC)c3cc(Cl)c(C)cc3N1CCCS(=O)(=O)O)[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C31H39Cl2N5O7S2/c1-5-34-31(39)22-18-26-28(20-24(22)33)36(7-3)30(38(26)14-10-16-47(43,44)45)12-8-11-29-35(6-2)27-19-23(32)21(4)17-25(27)37(29)13-9-15-46(40,41)42/h8,11-12,17-20H,5-7,9-10,13-16H2,1-4H3,(H2-,34,39,40,41,42,43,44,45)/p+1
InChIKeyJURZHYKMJQOYBS-UHFFFAOYSA-O
MW729.73 g/mol
LogP5.07
Rot. Bonds14

About 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

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 (PubChem CID 59919391) has the molecular formula C31H40Cl2N5O7S2+ and a molecular weight of 729.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID59919391
Molecular FormulaC31H40Cl2N5O7S2+
Molecular Weight729.73 g/mol
Exact Mass728.17
IUPAC Name3-[(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
SMILESCCNC(=O)c1cc2c(cc1Cl)n(CC)c(/C=C/C=C1\N(CC)c3cc(Cl)c(C)cc3N1CCCS(=O)(=O)O)[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C31H39Cl2N5O7S2/c1-5-34-31(39)22-18-26-28(20-24(22)33)36(7-3)30(38(26)14-10-16-47(43,44)45)12-8-11-29-35(6-2)27-19-23(32)21(4)17-25(27)37(29)13-9-15-46(40,41)42/h8,11-12,17-20H,5-7,9-10,13-16H2,1-4H3,(H2-,34,39,40,41,42,43,44,45)/p+1
InChIKeyJURZHYKMJQOYBS-UHFFFAOYSA-O
XLogP5.07
TPSA153.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.73
LogP ≤ 55.07
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)c1cc2c(cc1Cl)n(CC)c(/C=C/C=C1\N(CC)c3cc(Cl)c(C)cc3N1CCCS(=O)(=O)O)[n+]2CCCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is JURZHYKMJQOYBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39Cl2N5O7S2/c1-5-34-31(39)22-18-26-28(20-24(22)33)36(7-3)30(38(26)14-10-16-47(43,44)45)12-8-11-29-35(6-2)27-19-23(32)21(4)17-25(27)37(29)13-9-15-46(40,41)42/h8,11-12,17-20H,5-7,9-10,13-16H2,1-4H3,(H2-,34,39,40,41,42,43,44,45)/p+1.
What are the key properties of 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?
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 has a molecular weight of 729.73 g/mol, XLogP of 5.07, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59919391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).