2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium

C96H101F6N7O3+6 — CID 161457114

About 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium

2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium (PubChem CID 161457114) has the molecular formula C96H101F6N7O3+6 and a molecular weight of 1514.90 g/mol. Its IUPAC name is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium.

Molecular Properties

• Compound Name: 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
• PubChem CID: 161457114
• Molecular Formula: C96H101F6N7O3+6
• Molecular Weight: 1514.90 g/mol
• Exact Mass: 1513.78
• IUPAC Name: 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
• SMILES: COc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.COc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1cc(F)ccc1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1
• InChI: InChI=1S/C19H21N2.C18H18NO.C18H18N.C14H12F4N.C14H14F2NO.C13H18NO/c1-14-9-10-16(20(2)3)13-18(14)19-17-8-6-5-7-15(17)11-12-21(19)4;1-13-8-9-15(20-3)12-17(13)18-16-7-5-4-6-14(16)10-11-19(18)2;1-13-8-9-14(2)17(12-13)18-16-7-5-4-6-15(16)10-11-19(18)3;1-9-7-11(15)4-5-12(9)13-6-3-10(8-19(13)2)14(16,17)18;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;5-8H,9H2,1-4H3/q6*+1
• InChIKey: APUCTVPXYQNGJR-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 53.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1514.90
LogP ≤ 5	19.91
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-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

The IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium (CID 161457114) is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium.

What is the SMILES notation for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

The canonical SMILES for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium is COc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.COc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1cc(F)ccc1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1.

What is the InChIKey of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

The InChIKey is APUCTVPXYQNGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2.C18H18NO.C18H18N.C14H12F4N.C14H14F2NO.C13H18NO/c1-14-9-10-16(20(2)3)13-18(14)19-17-8-6-5-7-15(17)11-12-21(19)4;1-13-8-9-15(20-3)12-17(13)18-16-7-5-4-6-14(16)10-11-19(18)2;1-13-8-9-14(2)17(12-13)18-16-7-5-4-6-15(16)10-11-19(18)3;1-9-7-11(15)4-5-12(9)13-6-3-10(8-19(13)2)14(16,17)18;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;5-8H,9H2,1-4H3/q6*+1.

What are the key properties of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium has a molecular weight of 1514.90 g/mol, XLogP of 19.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium is sourced from PubChem (CID 161457114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).