3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate

C25H25Cl4N4O6S2- — CID 72516505

About 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate

3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 72516505) has the molecular formula C25H25Cl4N4O6S2- and a molecular weight of 683.44 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
• PubChem CID: 72516505
• Molecular Formula: C25H25Cl4N4O6S2-
• Molecular Weight: 683.44 g/mol
• Exact Mass: 681.00
• IUPAC Name: 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
• SMILES: CN1C(=CC=Cc2n(CCCS(=O)(=O)[O-])c3cc(Cl)c(Cl)cc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C25H26Cl4N4O6S2/c1-30-20-12-16(26)18(28)14-22(20)32(8-4-10-40(34,35)36)24(30)6-3-7-25-31(2)21-13-17(27)19(29)15-23(21)33(25)9-5-11-41(37,38)39/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H-,34,35,36,37,38,39)/p-1
• InChIKey: JYGNIAHVDITNMT-UHFFFAOYSA-M
• XLogP: 4.76
• TPSA: 129.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.44
LogP ≤ 5	4.76
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 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate (CID 72516505) is 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate is CN1C(=CC=Cc2n(CCCS(=O)(=O)[O-])c3cc(Cl)c(Cl)cc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

The InChIKey is JYGNIAHVDITNMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26Cl4N4O6S2/c1-30-20-12-16(26)18(28)14-22(20)32(8-4-10-40(34,35)36)24(30)6-3-7-25-31(2)21-13-17(27)19(29)15-23(21)33(25)9-5-11-41(37,38)39/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H-,34,35,36,37,38,39)/p-1.

What are the key properties of 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 683.44 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 72516505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).