2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate

C₈₁H₇₇F₅N₅O₄+5 — CID 158058096

About 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate

2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate (PubChem CID 158058096) has the molecular formula C₈₁H₇₇F₅N₅O₄+5 and a molecular weight of 1279.53 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate.

Molecular Properties

• Compound Name: 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate
• PubChem CID: 158058096
• Molecular Formula: C₈₁H₇₇F₅N₅O₄+5
• Molecular Weight: 1279.53 g/mol
• Exact Mass: 1278.59
• IUPAC Name: 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate
• SMILES: Cc1c(-c2cccc[n+]2C)ccc2ccccc12.Cc1c(F)cc(F)cc1-c1cccc[n+]1C.Cc1cc(CO)oc1-c1ccc2ccccc2[n+]1C.Cc1ccc(COC=O)cc1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C
• InChI: InChI=1S/C19H18N.C17H16N.C16H15F3NO2.C16H16NO2.C13H12F2N/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-13-15-8-4-3-7-14(15)10-11-16(13)17-9-5-6-12-18(17)2;1-11-3-4-12(9-22-10-21)7-14(11)15-6-5-13(8-20(15)2)16(17,18)19;1-11-9-13(10-18)19-16(11)15-8-7-12-5-3-4-6-14(12)17(15)2;1-9-11(7-10(14)8-12(9)15)13-5-3-4-6-16(13)2/h3-14H,1-2H3;3-12H,1-2H3;3-8,10H,9H2,1-2H3;3-9,18H,10H2,1-2H3;3-8H,1-2H3/q5*+1
• InChIKey: ZHLXOQDKOWELHT-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 79.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.53
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate?

The IUPAC name of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate (CID 158058096) is 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate.

What is the SMILES notation for 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate?

The canonical SMILES for 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate is Cc1c(-c2cccc[n+]2C)ccc2ccccc12.Cc1c(F)cc(F)cc1-c1cccc[n+]1C.Cc1cc(CO)oc1-c1ccc2ccccc2[n+]1C.Cc1ccc(COC=O)cc1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C.

What is the InChIKey of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate?

The InChIKey is ZHLXOQDKOWELHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C17H16N.C16H15F3NO2.C16H16NO2.C13H12F2N/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-13-15-8-4-3-7-14(15)10-11-16(13)17-9-5-6-12-18(17)2;1-11-3-4-12(9-22-10-21)7-14(11)15-6-5-13(8-20(15)2)16(17,18)19;1-11-9-13(10-18)19-16(11)15-8-7-12-5-3-4-6-14(12)17(15)2;1-9-11(7-10(14)8-12(9)15)13-5-3-4-6-16(13)2/h3-14H,1-2H3;3-12H,1-2H3;3-8,10H,9H2,1-2H3;3-9,18H,10H2,1-2H3;3-8H,1-2H3/q5*+1.

What are the key properties of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate?

2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate has a molecular weight of 1279.53 g/mol, XLogP of 16.46, 10 rotatable bonds, 1 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;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol;[4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl formate is sourced from PubChem (CID 158058096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158058096 — identifiers, structure, computed properties (public domain)

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