2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium

C62H59F5N4O4+4 — CID 158111427

About 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium

2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium (PubChem CID 158111427) has the molecular formula C62H59F5N4O4+4 and a molecular weight of 1019.17 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
• PubChem CID: 158111427
• Molecular Formula: C62H59F5N4O4+4
• Molecular Weight: 1019.17 g/mol
• Exact Mass: 1018.44
• IUPAC Name: 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
• SMILES: COC(=O)c1ccc(C)c(-c2ccc(C(F)(F)F)c[n+]2C)c1.COc1cc(C)c(-c2ccc3ccccc3[n+]2C)o1.Cc1c(-c2cccc[n+]2C)ccc2ccccc12.Cc1c(F)cc(F)cc1-c1cccc[n+]1C
• InChI: InChI=1S/C17H16N.C16H15F3NO2.C16H16NO2.C13H12F2N/c1-13-15-8-4-3-7-14(15)10-11-16(13)17-9-5-6-12-18(17)2;1-10-4-5-11(15(21)22-3)8-13(10)14-7-6-12(9-20(14)2)16(17,18)19;1-11-10-15(18-3)19-16(11)14-9-8-12-6-4-5-7-13(12)17(14)2;1-9-11(7-10(14)8-12(9)15)13-5-3-4-6-16(13)2/h3-12H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;3-8H,1-2H3/q4*+1
• InChIKey: QRUOPFPDFYZSKV-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 64.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.17
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium?

The IUPAC name of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium (CID 158111427) is 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium.

What is the SMILES notation for 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium?

The canonical SMILES for 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium is COC(=O)c1ccc(C)c(-c2ccc(C(F)(F)F)c[n+]2C)c1.COc1cc(C)c(-c2ccc3ccccc3[n+]2C)o1.Cc1c(-c2cccc[n+]2C)ccc2ccccc12.Cc1c(F)cc(F)cc1-c1cccc[n+]1C.

What is the InChIKey of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium?

The InChIKey is QRUOPFPDFYZSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N.C16H15F3NO2.C16H16NO2.C13H12F2N/c1-13-15-8-4-3-7-14(15)10-11-16(13)17-9-5-6-12-18(17)2;1-10-4-5-11(15(21)22-3)8-13(10)14-7-6-12(9-20(14)2)16(17,18)19;1-11-10-15(18-3)19-16(11)14-9-8-12-6-4-5-7-13(12)17(14)2;1-9-11(7-10(14)8-12(9)15)13-5-3-4-6-16(13)2/h3-12H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;3-8H,1-2H3/q4*+1.

What are the key properties of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium?

2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium has a molecular weight of 1019.17 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium is sourced from PubChem (CID 158111427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).