7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid

C34H43Cl4N4O4+ — CID 25131025

About 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid

7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid (PubChem CID 25131025) has the molecular formula C34H43Cl4N4O4+ and a molecular weight of 713.55 g/mol. Its IUPAC name is 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid
• PubChem CID: 25131025
• Molecular Formula: C34H43Cl4N4O4+
• Molecular Weight: 713.55 g/mol
• Exact Mass: 711.20
• IUPAC Name: 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid
• SMILES: CCN1c2cc(Cl)c(Cl)cc2N(CCCCCCC(=O)O)C1C/C=C\c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CCCCCC(=O)O
• InChI: InChI=1S/C34H42Cl4N4O4/c1-3-39-27-19-23(35)25(37)21-29(27)41(17-10-6-5-8-15-33(43)44)31(39)13-12-14-32-40(4-2)28-20-24(36)26(38)22-30(28)42(32)18-11-7-9-16-34(45)46/h12,14,19-22,31H,3-11,13,15-18H2,1-2H3,(H-,43,44,45,46)/p+1/b14-12-
• InChIKey: CJVKXXGPWVUMSV-OWBHPGMISA-O
• XLogP: 9.32
• TPSA: 89.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.55
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid?

The IUPAC name of 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid (CID 25131025) is 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid.

What is the SMILES notation for 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid?

The canonical SMILES for 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid is CCN1c2cc(Cl)c(Cl)cc2N(CCCCCCC(=O)O)C1C/C=C\c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CCCCCC(=O)O.

What is the InChIKey of 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid?

The InChIKey is CJVKXXGPWVUMSV-OWBHPGMISA-O. The full InChI is InChI=1S/C34H42Cl4N4O4/c1-3-39-27-19-23(35)25(37)21-29(27)41(17-10-6-5-8-15-33(43)44)31(39)13-12-14-32-40(4-2)28-20-24(36)26(38)22-30(28)42(32)18-11-7-9-16-34(45)46/h12,14,19-22,31H,3-11,13,15-18H2,1-2H3,(H-,43,44,45,46)/p+1/b14-12-.

What are the key properties of 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid?

7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid has a molecular weight of 713.55 g/mol, XLogP of 9.32, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid is sourced from PubChem (CID 25131025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).