2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium

C76H83F2N8O2+5 — CID 159567531

About 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium

2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (PubChem CID 159567531) has the molecular formula C76H83F2N8O2+5 and a molecular weight of 1178.55 g/mol. Its IUPAC name is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium.

Molecular Properties

• Compound Name: 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
• PubChem CID: 159567531
• Molecular Formula: C76H83F2N8O2+5
• Molecular Weight: 1178.55 g/mol
• Exact Mass: 1177.66
• IUPAC Name: 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
• SMILES: CCCn1c[n+](C)c(-c2ccccc2C)n1.COc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.Cc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1ccc2ccccc2c1-c1cccc[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1
• InChI: InChI=1S/C19H17N2.C17H16N.C14H14F2NO.C13H18N3.C13H18NO/c1-12-7-6-10-15-14-8-4-5-9-16(14)18-19(17(12)15)21(3)11-13(2)20-18;1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12/h4-11H,1-3H3;3-12H,1-2H3;4-8H,1-3H3;5-8,10H,4,9H2,1-3H3;5-8H,9H2,1-4H3/q5*+1
• InChIKey: NZDQENFEMKNFRY-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 67.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.55
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?

The IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (CID 159567531) is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium.

What is the SMILES notation for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?

The canonical SMILES for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium is CCCn1c[n+](C)c(-c2ccccc2C)n1.COc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.Cc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1ccc2ccccc2c1-c1cccc[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-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?

The InChIKey is NZDQENFEMKNFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C17H16N.C14H14F2NO.C13H18N3.C13H18NO/c1-12-7-6-10-15-14-8-4-5-9-16(14)18-19(17(12)15)21(3)11-13(2)20-18;1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12/h4-11H,1-3H3;3-12H,1-2H3;4-8H,1-3H3;5-8,10H,4,9H2,1-3H3;5-8H,9H2,1-4H3/q5*+1.

What are the key properties of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?

2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium has a molecular weight of 1178.55 g/mol, XLogP of 14.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium is sourced from PubChem (CID 159567531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).