3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

C25H27Cl4N4O6S2+ — CID 59098828

About 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59098828) has the molecular formula C25H27Cl4N4O6S2+ and a molecular weight of 685.46 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 59098828
• Molecular Formula: C25H27Cl4N4O6S2+
• Molecular Weight: 685.46 g/mol
• Exact Mass: 683.01
• IUPAC Name: 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• SMILES: CN1/C(=C\C=C\c2n(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-O
• XLogP: 5.45
• TPSA: 124.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (CID 59098828) is 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is CN1/C(=C\C=C\c2n(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-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is JYGNIAHVDITNMT-UHFFFAOYSA-O. 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-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 685.46 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59098828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).