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

C87H99F5N8S4+8 — CID 159496861

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

2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium (PubChem CID 159496861) has the molecular formula C87H99F5N8S4+8 and a molecular weight of 1480.06 g/mol. Its IUPAC name is 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium
• PubChem CID: 159496861
• Molecular Formula: C87H99F5N8S4+8
• Molecular Weight: 1480.06 g/mol
• Exact Mass: 1478.68
• IUPAC Name: 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium
• SMILES: Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)c(F)cc(F)c1-c1scc[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cc(C(F)(F)F)cc1-c1scc[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-c1sc2ccccc2[n+]1C.Cc1cc(C)c(-c2scc[n+]2C)c(C)c1-c1ccc(C(C)(C)C)c[n+]1C
• InChI: InChI=1S/C23H30N2S.C22H25F3N2S.C21H24F2N2S.C21H20N2S/c1-15-13-16(2)21(22-24(7)11-12-26-22)17(3)20(15)19-10-9-18(14-25(19)8)23(4,5)6;1-14-17(19-8-7-15(13-27(19)6)21(2,3)4)11-16(22(23,24)25)12-18(14)20-26(5)9-10-28-20;1-13-18(17-8-7-14(12-25(17)6)21(2,3)4)15(22)11-16(23)19(13)20-24(5)9-10-26-20;1-15-16(18-11-6-7-14-22(18)2)9-8-10-17(15)21-23(3)19-12-4-5-13-20(19)24-21/h9-14H,1-8H3;7-13H,1-6H3;7-12H,1-6H3;4-14H,1-3H3/q4*+2
• InChIKey: PNKZVEPJIBZZMS-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 31.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1480.06
LogP ≤ 5	19.12
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-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium (CID 159496861) is 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium.

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

The canonical SMILES for 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium is Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)c(F)cc(F)c1-c1scc[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cc(C(F)(F)F)cc1-c1scc[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-c1sc2ccccc2[n+]1C.Cc1cc(C)c(-c2scc[n+]2C)c(C)c1-c1ccc(C(C)(C)C)c[n+]1C.

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

The InChIKey is PNKZVEPJIBZZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2S.C22H25F3N2S.C21H24F2N2S.C21H20N2S/c1-15-13-16(2)21(22-24(7)11-12-26-22)17(3)20(15)19-10-9-18(14-25(19)8)23(4,5)6;1-14-17(19-8-7-15(13-27(19)6)21(2,3)4)11-16(22(23,24)25)12-18(14)20-26(5)9-10-28-20;1-13-18(17-8-7-14(12-25(17)6)21(2,3)4)15(22)11-16(23)19(13)20-24(5)9-10-26-20;1-15-16(18-11-6-7-14-22(18)2)9-8-10-17(15)21-23(3)19-12-4-5-13-20(19)24-21/h9-14H,1-8H3;7-13H,1-6H3;7-12H,1-6H3;4-14H,1-3H3/q4*+2.

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

2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium has a molecular weight of 1480.06 g/mol, XLogP of 19.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 159496861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).