2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium

C87H105F5N8O4+8 — CID 161332129

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

2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium (PubChem CID 161332129) has the molecular formula C87H105F5N8O4+8 and a molecular weight of 1421.84 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium
• PubChem CID: 161332129
• Molecular Formula: C87H105F5N8O4+8
• Molecular Weight: 1421.84 g/mol
• Exact Mass: 1420.81
• IUPAC Name: 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium
• SMILES: Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)c(F)cc(F)c1-c1occ[n+]1C.Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cc(C(F)(F)F)cc1-c1occ[n+]1C.Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-c1occ[n+]1C.Cc1cc(C)c(-c2occ[n+]2C)c(C)c1-c1cc(C(C)(C)C)cc[n+]1C
• InChI: InChI=1S/C23H30N2O.C22H25F3N2O.C21H24F2N2O.C21H26N2O/c1-15-13-16(2)21(22-25(8)11-12-26-22)17(3)20(15)19-14-18(23(4,5)6)9-10-24(19)7;1-14-17(19-13-15(21(2,3)4)7-8-26(19)5)11-16(22(23,24)25)12-18(14)20-27(6)9-10-28-20;1-13-18(17-11-14(21(2,3)4)7-8-24(17)5)15(22)12-16(23)19(13)20-25(6)9-10-26-20;1-15-17(8-7-9-18(15)20-23(6)12-13-24-20)19-14-16(21(2,3)4)10-11-22(19)5/h9-14H,1-8H3;7-13H,1-6H3;7-12H,1-6H3;7-14H,1-6H3/q4*+2
• InChIKey: WOCXCZDPVLKSDJ-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 83.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.84
LogP ≤ 5	17.39
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 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium?

The IUPAC name of 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium (CID 161332129) is 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium.

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

The canonical SMILES for 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium is Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)c(F)cc(F)c1-c1occ[n+]1C.Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cc(C(F)(F)F)cc1-c1occ[n+]1C.Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-c1occ[n+]1C.Cc1cc(C)c(-c2occ[n+]2C)c(C)c1-c1cc(C(C)(C)C)cc[n+]1C.

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

The InChIKey is WOCXCZDPVLKSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.C22H25F3N2O.C21H24F2N2O.C21H26N2O/c1-15-13-16(2)21(22-25(8)11-12-26-22)17(3)20(15)19-14-18(23(4,5)6)9-10-24(19)7;1-14-17(19-13-15(21(2,3)4)7-8-26(19)5)11-16(22(23,24)25)12-18(14)20-27(6)9-10-28-20;1-13-18(17-11-14(21(2,3)4)7-8-24(17)5)15(22)12-16(23)19(13)20-25(6)9-10-26-20;1-15-17(8-7-9-18(15)20-23(6)12-13-24-20)19-14-16(21(2,3)4)10-11-22(19)5/h9-14H,1-8H3;7-13H,1-6H3;7-12H,1-6H3;7-14H,1-6H3/q4*+2.

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

2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium has a molecular weight of 1421.84 g/mol, XLogP of 17.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium is sourced from PubChem (CID 161332129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).