2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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

C₈₁H₇₇F₅N₅O₇+5 — CID 158576354

About 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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 158576354) has the molecular formula C₈₁H₇₇F₅N₅O₇+5 and a molecular weight of 1327.52 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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: 158576354
• Molecular Formula: C₈₁H₇₇F₅N₅O₇+5
• Molecular Weight: 1327.52 g/mol
• Exact Mass: 1326.57
• IUPAC Name: 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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: CCOc1cc[n+](C)c(-c2cc3c(cc2C)C(=O)C=CC3=O)c1.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/C19H18NO3.C17H16N.C16H15F3NO2.C16H16NO2.C13H12F2N/c1-4-23-13-7-8-20(3)17(10-13)14-11-16-15(9-12(14)2)18(21)5-6-19(16)22;1-13-15-8-4-3-7-14(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/h5-11H,4H2,1-3H3;3-12H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;3-8H,1-2H3/q5*+1
• InChIKey: AMJXUYCABIVQFO-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 111.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.52
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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 158576354) is 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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 CCOc1cc[n+](C)c(-c2cc3c(cc2C)C(=O)C=CC3=O)c1.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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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 AMJXUYCABIVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO3.C17H16N.C16H15F3NO2.C16H16NO2.C13H12F2N/c1-4-23-13-7-8-20(3)17(10-13)14-11-16-15(9-12(14)2)18(21)5-6-19(16)22;1-13-15-8-4-3-7-14(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/h5-11H,4H2,1-3H3;3-12H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;3-8H,1-2H3/q5*+1.

What are the key properties of 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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 1327.52 g/mol, XLogP of 15.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluoro-2-methylphenyl)-1-methylpyridin-1-ium;6-(4-ethoxy-1-methylpyridin-1-ium-2-yl)-7-methylnaphthalene-1,4-dione;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 158576354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158576354 — identifiers, structure, computed properties (public domain)

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