4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium

C87H109F5N12+8 — CID 160788113

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

4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium (PubChem CID 160788113) has the molecular formula C87H109F5N12+8 and a molecular weight of 1417.90 g/mol. Its IUPAC name is 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium
• PubChem CID: 160788113
• Molecular Formula: C87H109F5N12+8
• Molecular Weight: 1417.90 g/mol
• Exact Mass: 1416.88
• IUPAC Name: 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium
• SMILES: Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)c(F)cc(F)c1-n1ccc[n+]1C.Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cc(C(F)(F)F)cc1-n1ccc[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(C)c(-n2ccc[n+]2C)c(C)c1-c1cc(C(C)(C)C)cc[n+]1C
• InChI: InChI=1S/C23H31N3.C22H26F3N3.C21H25F2N3.C21H27N3/c1-16-14-17(2)22(26-12-9-11-25(26)8)18(3)21(16)20-15-19(23(4,5)6)10-13-24(20)7;1-15-18(20-13-16(21(2,3)4)8-11-26(20)5)12-17(22(23,24)25)14-19(15)28-10-7-9-27(28)6;1-14-19(18-12-15(21(2,3)4)8-11-24(18)5)16(22)13-17(23)20(14)26-10-7-9-25(26)6;1-16-18(9-7-10-19(16)24-14-8-13-23(24)6)20-12-11-17(15-22(20)5)21(2,3)4/h9-15H,1-8H3;7-14H,1-6H3;7-13H,1-6H3;7-15H,1-6H3/q4*+2
• InChIKey: VYZHFUUCCZFESJ-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 50.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1417.90
LogP ≤ 5	15.51
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 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium?

The IUPAC name of 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium (CID 160788113) is 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium.

What is the SMILES notation for 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium?

The canonical SMILES for 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium is Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)c(F)cc(F)c1-n1ccc[n+]1C.Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cc(C(F)(F)F)cc1-n1ccc[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(C)c(-n2ccc[n+]2C)c(C)c1-c1cc(C(C)(C)C)cc[n+]1C.

What is the InChIKey of 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium?

The InChIKey is VYZHFUUCCZFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3.C22H26F3N3.C21H25F2N3.C21H27N3/c1-16-14-17(2)22(26-12-9-11-25(26)8)18(3)21(16)20-15-19(23(4,5)6)10-13-24(20)7;1-15-18(20-13-16(21(2,3)4)8-11-26(20)5)12-17(22(23,24)25)14-19(15)28-10-7-9-27(28)6;1-14-19(18-12-15(21(2,3)4)8-11-24(18)5)16(22)13-17(23)20(14)26-10-7-9-25(26)6;1-16-18(9-7-10-19(16)24-14-8-13-23(24)6)20-12-11-17(15-22(20)5)21(2,3)4/h9-15H,1-8H3;7-14H,1-6H3;7-13H,1-6H3;7-15H,1-6H3/q4*+2.

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

4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium has a molecular weight of 1417.90 g/mol, XLogP of 15.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;4-tert-butyl-1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium is sourced from PubChem (CID 160788113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).