2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium

C86H90F5N13+8 — CID 159162856

About 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium

2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium (PubChem CID 159162856) has the molecular formula C86H90F5N13+8 and a molecular weight of 1400.75 g/mol. Its IUPAC name is 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium.

Molecular Properties

• Compound Name: 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium
• PubChem CID: 159162856
• Molecular Formula: C86H90F5N13+8
• Molecular Weight: 1400.75 g/mol
• Exact Mass: 1399.73
• IUPAC Name: 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium
• SMILES: Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-c1n(C)c2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-c1n(C)c2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cncc1-c1n(C)cc[n+]1C.Cc1cc(C)c(-c2n(C)c3ccccc3[n+]2C)c(C)c1-c1cccc[n+]1C
• InChI: InChI=1S/C24H27N3.C23H22F3N3.C22H21F2N3.C17H20N4/c1-16-15-17(2)23(18(3)22(16)21-13-9-10-14-25(21)4)24-26(5)19-11-7-8-12-20(19)27(24)6;1-15-17(19-9-7-8-12-27(19)2)13-16(23(24,25)26)14-18(15)22-28(3)20-10-5-6-11-21(20)29(22)4;1-14-20(19-11-7-8-12-25(19)2)15(23)13-16(24)21(14)22-26(3)17-9-5-6-10-18(17)27(22)4;1-13-14(16-7-5-6-8-19(16)2)11-18-12-15(13)17-20(3)9-10-21(17)4/h7-15H,1-6H3;5-14H,1-4H3;5-13H,1-4H3;5-12H,1-4H3/q4*+2
• InChIKey: KDQXIWUVGOWHGG-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 63.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1400.75
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium?

The IUPAC name of 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium (CID 159162856) is 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium.

What is the SMILES notation for 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium?

The canonical SMILES for 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium is Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-c1n(C)c2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-c1n(C)c2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cncc1-c1n(C)cc[n+]1C.Cc1cc(C)c(-c2n(C)c3ccccc3[n+]2C)c(C)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium?

The InChIKey is KDQXIWUVGOWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3.C23H22F3N3.C22H21F2N3.C17H20N4/c1-16-15-17(2)23(18(3)22(16)21-13-9-10-14-25(21)4)24-26(5)19-11-7-8-12-20(19)27(24)6;1-15-17(19-9-7-8-12-27(19)2)13-16(23(24,25)26)14-18(15)22-28(3)20-10-5-6-11-21(20)29(22)4;1-14-20(19-11-7-8-12-25(19)2)15(23)13-16(24)21(14)22-26(3)17-9-5-6-10-18(17)27(22)4;1-13-14(16-7-5-6-8-19(16)2)11-18-12-15(13)17-20(3)9-10-21(17)4/h7-15H,1-6H3;5-14H,1-4H3;5-13H,1-4H3;5-12H,1-4H3/q4*+2.

What are the key properties of 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium?

2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium has a molecular weight of 1400.75 g/mol, XLogP of 14.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-dimethylbenzimidazol-3-ium;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyridine;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium is sourced from PubChem (CID 159162856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).