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

C33H41Cl4N4O3S+ — CID 140867885

About 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

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 (PubChem CID 140867885) has the molecular formula C33H41Cl4N4O3S+ and a molecular weight of 715.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140867885
• Molecular Formula: C33H41Cl4N4O3S+
• Molecular Weight: 715.60 g/mol
• Exact Mass: 713.16
• IUPAC Name: 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
• SMILES: CCCCCC[n+]1c(/C=C/C=C/C=C2/N(CC)c3cc(Cl)c(Cl)cc3N2CCCCS(=O)(=O)O)n(CC)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C33H40Cl4N4O3S/c1-4-7-8-12-17-40-30-22-26(36)24(34)20-28(30)38(5-2)32(40)15-10-9-11-16-33-39(6-3)29-21-25(35)27(37)23-31(29)41(33)18-13-14-19-45(42,43)44/h9-11,15-16,20-23H,4-8,12-14,17-19H2,1-3H3/p+1
• InChIKey: QVBGXOKJJLUHPN-UHFFFAOYSA-O
• XLogP: 9.57
• TPSA: 69.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.60
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCC[n+]1c(/C=C/C=C/C=C2/N(CC)c3cc(Cl)c(Cl)cc3N2CCCCS(=O)(=O)O)n(CC)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 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?

The InChIKey is QVBGXOKJJLUHPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40Cl4N4O3S/c1-4-7-8-12-17-40-30-22-26(36)24(34)20-28(30)38(5-2)32(40)15-10-9-11-16-33-39(6-3)29-21-25(35)27(37)23-31(29)41(33)18-13-14-19-45(42,43)44/h9-11,15-16,20-23H,4-8,12-14,17-19H2,1-3H3/p+1.

What are the key properties of 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?

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 has a molecular weight of 715.60 g/mol, XLogP of 9.57, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140867885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).