1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium

C83H78F8N9O+5 — CID 161159870

About 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium

1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium (PubChem CID 161159870) has the molecular formula C83H78F8N9O+5 and a molecular weight of 1369.58 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
• PubChem CID: 161159870
• Molecular Formula: C83H78F8N9O+5
• Molecular Weight: 1369.58 g/mol
• Exact Mass: 1368.62
• IUPAC Name: 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
• SMILES: COc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C
• InChI: InChI=1S/C22H21N2.2C16H13F3N2.C15H14N2.C14H14F2NO/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2/h3-15H,16H2,1-2H3;2*3-9H,1-2H3;3-10H,1-2H3;4-8H,1-3H3/q+1;;;;+1/p+3
• InChIKey: HBTFNAYBPLTSRJ-UHFFFAOYSA-Q
• XLogP: 18.20
• TPSA: 80.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1369.58
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?

The IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium (CID 161159870) is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium.

What is the SMILES notation for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?

The canonical SMILES for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium is COc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.

What is the InChIKey of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?

The InChIKey is HBTFNAYBPLTSRJ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H21N2.2C16H13F3N2.C15H14N2.C14H14F2NO/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2/h3-15H,16H2,1-2H3;2*3-9H,1-2H3;3-10H,1-2H3;4-8H,1-3H3/q+1;;;;+1/p+3.

What are the key properties of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?

1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium has a molecular weight of 1369.58 g/mol, XLogP of 18.20, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 161159870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).