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

C87H81F5N8O4+8 — CID 160892993

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

2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium (PubChem CID 160892993) has the molecular formula C87H81F5N8O4+8 and a molecular weight of 1397.65 g/mol. Its IUPAC name is 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium
• PubChem CID: 160892993
• Molecular Formula: C87H81F5N8O4+8
• Molecular Weight: 1397.65 g/mol
• Exact Mass: 1396.63
• IUPAC Name: 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium
• SMILES: Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-c1oc2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-c1oc2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-c1oc2ccccc2[n+]1C.Cc1cc(C)c(-c2oc3ccccc3[n+]2C)c(C)c1-c1cccc[n+]1C
• InChI: InChI=1S/C23H24N2O.C22H19F3N2O.C21H18F2N2O.C21H20N2O/c1-15-14-16(2)22(17(3)21(15)19-11-8-9-13-24(19)4)23-25(5)18-10-6-7-12-20(18)26-23;1-14-16(18-8-6-7-11-26(18)2)12-15(22(23,24)25)13-17(14)21-27(3)19-9-4-5-10-20(19)28-21;1-13-19(17-9-6-7-11-24(17)2)14(22)12-15(23)20(13)21-25(3)16-8-4-5-10-18(16)26-21;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/h6-14H,1-5H3;4-13H,1-3H3;4-12H,1-3H3;4-14H,1-3H3/q4*+2
• InChIKey: YJSVJOCMFVCPJT-UHFFFAOYSA-N
• XLogP: 16.81
• 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	1397.65
LogP ≤ 5	16.81
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-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium?

The IUPAC name of 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium (CID 160892993) is 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium.

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

The canonical SMILES for 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium is Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-c1oc2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-c1oc2ccccc2[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-c1oc2ccccc2[n+]1C.Cc1cc(C)c(-c2oc3ccccc3[n+]2C)c(C)c1-c1cccc[n+]1C.

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

The InChIKey is YJSVJOCMFVCPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O.C22H19F3N2O.C21H18F2N2O.C21H20N2O/c1-15-14-16(2)22(17(3)21(15)19-11-8-9-13-24(19)4)23-25(5)18-10-6-7-12-20(18)26-23;1-14-16(18-8-6-7-11-26(18)2)12-15(22(23,24)25)13-17(14)21-27(3)19-9-4-5-10-20(19)28-21;1-13-19(17-9-6-7-11-24(17)2)14(22)12-15(23)20(13)21-25(3)16-8-4-5-10-18(16)26-21;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/h6-14H,1-5H3;4-13H,1-3H3;4-12H,1-3H3;4-14H,1-3H3/q4*+2.

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

2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium has a molecular weight of 1397.65 g/mol, XLogP of 16.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 160892993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).