1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium

C86H95F3N9O5+7 — CID 158009269

About 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium

1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium (PubChem CID 158009269) has the molecular formula C86H95F3N9O5+7 and a molecular weight of 1391.76 g/mol. Its IUPAC name is 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium
• PubChem CID: 158009269
• Molecular Formula: C86H95F3N9O5+7
• Molecular Weight: 1391.76 g/mol
• Exact Mass: 1390.74
• IUPAC Name: 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium
• SMILES: Cc1ccc[n+](C/C=C/c2ccccc2)c1.Cc1ccc[n+](CC(=O)Cc2ccc(O)cc2)c1.Cc1ccc[n+](CC(N)=O)c1.Cc1ccc[n+](Cc2ccc(OC(F)(F)F)cc2)c1.Cc1ccc[n+](Cc2ccccc2)c1.Cc1cccc[n+]1CC(N)=O.Cc1cccc[n+]1Cc1ccccc1
• InChI: InChI=1S/C15H15NO2.C15H16N.C14H13F3NO.2C13H14N.2C8H10N2O/c1-12-3-2-8-16(10-12)11-15(18)9-13-4-6-14(17)7-5-13;1-14-7-5-11-16(13-14)12-6-10-15-8-3-2-4-9-15;1-11-3-2-8-18(9-11)10-12-4-6-13(7-5-12)19-14(15,16)17;1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13;1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13;1-7-3-2-4-10(5-7)6-8(9)11;1-7-4-2-3-5-10(7)6-8(9)11/h2-8,10H,9,11H2,1H3;2-11,13H,12H2,1H3;2-9H,10H2,1H3;2*2-10H,11H2,1H3;2*2-5H,6H2,1H3,(H-,9,11)/q;4*+1;;/p+3/b;10-6+
• InChIKey: IQSWXJOTTOPHAD-UUTGDTONSA-Q
• XLogP: 12.22
• TPSA: 159.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.76
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium?

The IUPAC name of 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium (CID 158009269) is 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium.

What is the SMILES notation for 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium?

The canonical SMILES for 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium is Cc1ccc[n+](C/C=C/c2ccccc2)c1.Cc1ccc[n+](CC(=O)Cc2ccc(O)cc2)c1.Cc1ccc[n+](CC(N)=O)c1.Cc1ccc[n+](Cc2ccc(OC(F)(F)F)cc2)c1.Cc1ccc[n+](Cc2ccccc2)c1.Cc1cccc[n+]1CC(N)=O.Cc1cccc[n+]1Cc1ccccc1.

What is the InChIKey of 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium?

The InChIKey is IQSWXJOTTOPHAD-UUTGDTONSA-Q. The full InChI is InChI=1S/C15H15NO2.C15H16N.C14H13F3NO.2C13H14N.2C8H10N2O/c1-12-3-2-8-16(10-12)11-15(18)9-13-4-6-14(17)7-5-13;1-14-7-5-11-16(13-14)12-6-10-15-8-3-2-4-9-15;1-11-3-2-8-18(9-11)10-12-4-6-13(7-5-12)19-14(15,16)17;1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13;1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13;1-7-3-2-4-10(5-7)6-8(9)11;1-7-4-2-3-5-10(7)6-8(9)11/h2-8,10H,9,11H2,1H3;2-11,13H,12H2,1H3;2-9H,10H2,1H3;2*2-10H,11H2,1H3;2*2-5H,6H2,1H3,(H-,9,11)/q;4*+1;;/p+3/b;10-6+;;;;;.

What are the key properties of 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium?

1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium has a molecular weight of 1391.76 g/mol, XLogP of 12.22, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-methylpyridin-1-ium;1-benzyl-3-methylpyridin-1-ium;1-(4-hydroxyphenyl)-3-(3-methylpyridin-1-ium-1-yl)propan-2-one;3-methyl-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium;2-(2-methylpyridin-1-ium-1-yl)acetamide;2-(3-methylpyridin-1-ium-1-yl)acetamide;3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 158009269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).