4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate

C35H25Cl4N4O6S2- — CID 59044465

About 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate

4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate (PubChem CID 59044465) has the molecular formula C35H25Cl4N4O6S2- and a molecular weight of 803.55 g/mol. Its IUPAC name is 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate
• PubChem CID: 59044465
• Molecular Formula: C35H25Cl4N4O6S2-
• Molecular Weight: 803.55 g/mol
• Exact Mass: 801.00
• IUPAC Name: 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate
• SMILES: C=C(c1ccc(S(=O)(=O)[O-])cc1)N1C(=CC=Cc2n(C(=C)c3ccc(S(=O)(=O)[O-])cc3)c3cc(Cl)c(Cl)cc3[n+]2C)N(C)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C35H26Cl4N4O6S2/c1-20(22-8-12-24(13-9-22)50(44,45)46)42-32-18-28(38)26(36)16-30(32)40(3)34(42)6-5-7-35-41(4)31-17-27(37)29(39)19-33(31)43(35)21(2)23-10-14-25(15-11-23)51(47,48)49/h5-19H,1-2H2,3-4H3,(H-,44,45,46,47,48,49)/p-1
• InChIKey: DWWZWJNJDGFDEC-UHFFFAOYSA-M
• XLogP: 7.89
• TPSA: 129.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.55
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate?

The IUPAC name of 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate (CID 59044465) is 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate.

What is the SMILES notation for 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate?

The canonical SMILES for 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate is C=C(c1ccc(S(=O)(=O)[O-])cc1)N1C(=CC=Cc2n(C(=C)c3ccc(S(=O)(=O)[O-])cc3)c3cc(Cl)c(Cl)cc3[n+]2C)N(C)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate?

The InChIKey is DWWZWJNJDGFDEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H26Cl4N4O6S2/c1-20(22-8-12-24(13-9-22)50(44,45)46)42-32-18-28(38)26(36)16-30(32)40(3)34(42)6-5-7-35-41(4)31-17-27(37)29(39)19-33(31)43(35)21(2)23-10-14-25(15-11-23)51(47,48)49/h5-19H,1-2H2,3-4H3,(H-,44,45,46,47,48,49)/p-1.

What are the key properties of 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate?

4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate has a molecular weight of 803.55 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate is sourced from PubChem (CID 59044465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).