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

C91H105F5N12+8 — CID 158154691

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

5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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 158154691) has the molecular formula C91H105F5N12+8 and a molecular weight of 1461.91 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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: 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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: 158154691
• Molecular Formula: C91H105F5N12+8
• Molecular Weight: 1461.91 g/mol
• Exact Mass: 1460.85
• IUPAC Name: 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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(-c2ccc(C(C)(C)C)c[n+]2C)c(F)cc(F)c1-c1n(C)cc[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cc(C(F)(F)F)cc1-c1n(C)cc[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-c1n(C)c2ccccc2[n+]1C.Cc1cc(C)c(-c2n(C)c3ccccc3[n+]2C)c(C)c1-c1cccc[n+]1C
• InChI: InChI=1S/C24H27N3.C23H28F3N3.C22H27F2N3.C22H23N3/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;1-15-18(20-9-8-16(14-29(20)7)22(2,3)4)12-17(23(24,25)26)13-19(15)21-27(5)10-11-28(21)6;1-14-19(18-9-8-15(13-27(18)7)22(2,3)4)16(23)12-17(24)20(14)21-25(5)10-11-26(21)6;1-16-17(19-12-7-8-15-23(19)2)10-9-11-18(16)22-24(3)20-13-5-6-14-21(20)25(22)4/h7-15H,1-6H3;8-14H,1-7H3;8-13H,1-7H3;5-15H,1-4H3/q4*+2
• InChIKey: LFDXGBQDRITIBU-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 50.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1461.91
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium;1,3-dimethyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]benzimidazol-3-ium (CID 158154691) is 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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(-c2ccc(C(C)(C)C)c[n+]2C)c(F)cc(F)c1-c1n(C)cc[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cc(C(F)(F)F)cc1-c1n(C)cc[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-c1n(C)c2ccccc2[n+]1C.Cc1cc(C)c(-c2n(C)c3ccccc3[n+]2C)c(C)c1-c1cccc[n+]1C.

What is the InChIKey of 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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 LFDXGBQDRITIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3.C23H28F3N3.C22H27F2N3.C22H23N3/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;1-15-18(20-9-8-16(14-29(20)7)22(2,3)4)12-17(23(24,25)26)13-19(15)21-27(5)10-11-28(21)6;1-14-19(18-9-8-15(13-27(18)7)22(2,3)4)16(23)12-17(24)20(14)21-25(5)10-11-26(21)6;1-16-17(19-12-7-8-15-23(19)2)10-9-11-18(16)22-24(3)20-13-5-6-14-21(20)25(22)4/h7-15H,1-6H3;8-14H,1-7H3;8-13H,1-7H3;5-15H,1-4H3/q4*+2.

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

5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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 1461.91 g/mol, XLogP of 16.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;5-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)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 158154691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).