4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid

C29H37Cl4N4O6S2+ — CID 21117858

About 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid

4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid (PubChem CID 21117858) has the molecular formula C29H37Cl4N4O6S2+ and a molecular weight of 743.58 g/mol. Its IUPAC name is 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 21117858
• Molecular Formula: C29H37Cl4N4O6S2+
• Molecular Weight: 743.58 g/mol
• Exact Mass: 741.09
• IUPAC Name: 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C2N(CCCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3[NH+]2CC)N(CCCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• 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/h9-11,16-19,28H,3-8,12-15H2,1-2H3,(H,38,39,40)(H,41,42,43)/p+1/b10-9+,29-11-
• InChIKey: DBMJQEHWZMGJTQ-DLTBZHPISA-O
• XLogP: 6.06
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• 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	6.06
H-Bond Donors ≤ 5	3
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid (CID 21117858) is 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid is CCN1/C(=C/C=C/C2N(CCCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3[NH+]2CC)N(CCCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is DBMJQEHWZMGJTQ-DLTBZHPISA-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/h9-11,16-19,28H,3-8,12-15H2,1-2H3,(H,38,39,40)(H,41,42,43)/p+1/b10-9+,29-11-.

What are the key properties of 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid?

4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 743.58 g/mol, XLogP of 6.06, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 21117858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).