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

C29H37Cl4N4O6S2+ — CID 78410991

About 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

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 (PubChem CID 78410991) has the molecular formula C29H37Cl4N4O6S2+ and a molecular weight of 743.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 78410991
• Molecular Formula: C29H37Cl4N4O6S2+
• Molecular Weight: 743.58 g/mol
• Exact Mass: 741.09
• IUPAC Name: 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
• SMILES: CCN1C2=CC(Cl)=C(Cl)CC2N(CCCCS(=O)(=O)O)C1=CC=Cc1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CCCCS(=O)(=O)O
• InChI: InChI=1S/C29H36Cl4N4O6S2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43/h9-11,16-18,27H,3-8,12-15,19H2,1-2H3,(H-,38,39,40,41,42,43)/p+1
• InChIKey: VGPYETHGQNVKFK-UHFFFAOYSA-O
• XLogP: 6.43
• TPSA: 124.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1C2=CC(Cl)=C(Cl)CC2N(CCCCS(=O)(=O)O)C1=CC=Cc1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CCCCS(=O)(=O)O.

What is the InChIKey of 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?

The InChIKey is VGPYETHGQNVKFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36Cl4N4O6S2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43/h9-11,16-18,27H,3-8,12-15,19H2,1-2H3,(H-,38,39,40,41,42,43)/p+1.

What are the key properties of 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?

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 has a molecular weight of 743.58 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 78410991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).