2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole

C84H78N18+6 — CID 91553009

About 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole

2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole (PubChem CID 91553009) has the molecular formula C84H78N18+6 and a molecular weight of 1339.67 g/mol. Its IUPAC name is 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole
• PubChem CID: 91553009
• Molecular Formula: C84H78N18+6
• Molecular Weight: 1339.67 g/mol
• Exact Mass: 1338.66
• IUPAC Name: 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole
• SMILES: Cc1nc2ccc(-c3ccc4nc(-c5ccc[n+](C)c5-c5c(C)ccc[n+]5C)[nH]c4c3)cc2[nH]1.Cc1nc2ccc(-c3ccc4nc(-c5ccc[n+](C)c5-c5c(C)ccc[n+]5C)[nH]c4c3)cc2[nH]1.Cc1nc2ccc(-c3ccc4nc(-c5ccc[n+](C)c5-c5c(C)ccc[n+]5C)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/3C28H24N6/c3*1-17-7-5-13-33(3)26(17)27-21(8-6-14-34(27)4)28-31-23-12-10-20(16-25(23)32-28)19-9-11-22-24(15-19)30-18(2)29-22/h3*5-16H,1-4H3/p+6
• InChIKey: BHKACLGGMJCPBJ-UHFFFAOYSA-T
• XLogP: 14.12
• TPSA: 195.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.67
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole?

The IUPAC name of 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole (CID 91553009) is 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole.

What is the SMILES notation for 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole?

The canonical SMILES for 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole is Cc1nc2ccc(-c3ccc4nc(-c5ccc[n+](C)c5-c5c(C)ccc[n+]5C)[nH]c4c3)cc2[nH]1.Cc1nc2ccc(-c3ccc4nc(-c5ccc[n+](C)c5-c5c(C)ccc[n+]5C)[nH]c4c3)cc2[nH]1.Cc1nc2ccc(-c3ccc4nc(-c5ccc[n+](C)c5-c5c(C)ccc[n+]5C)[nH]c4c3)cc2[nH]1.

What is the InChIKey of 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole?

The InChIKey is BHKACLGGMJCPBJ-UHFFFAOYSA-T. The full InChI is InChI=1S/3C28H24N6/c3*1-17-7-5-13-33(3)26(17)27-21(8-6-14-34(27)4)28-31-23-12-10-20(16-25(23)32-28)19-9-11-22-24(15-19)30-18(2)29-22/h3*5-16H,1-4H3/p+6.

What are the key properties of 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole?

2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole has a molecular weight of 1339.67 g/mol, XLogP of 14.12, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-3-yl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole is sourced from PubChem (CID 91553009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).