3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium

C77H94N5+5 — CID 159913416

About 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium

3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium (PubChem CID 159913416) has the molecular formula C77H94N5+5 and a molecular weight of 1089.63 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium
• PubChem CID: 159913416
• Molecular Formula: C77H94N5+5
• Molecular Weight: 1089.63 g/mol
• Exact Mass: 1088.75
• IUPAC Name: 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium
• SMILES: CC(C)c1ccc(-c2ccccc2)[n+](C)c1.CCc1cc[n+](C)c(-c2ccccc2C)c1.CCc1ccc[n+](C)c1-c1ccccc1C.Cc1ccccc1-c1c(C(C)C)ccc[n+]1C.Cc1ccccc1-c1cc(C(C)C)cc[n+]1C
• InChI: InChI=1S/2C16H20N.3C15H18N/c1-12(2)14-10-7-11-17(4)16(14)15-9-6-5-8-13(15)3;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-12(2)14-9-10-15(16(3)11-14)13-7-5-4-6-8-13;1-4-13-9-7-11-16(3)15(13)14-10-6-5-8-12(14)2;1-4-13-9-10-16(3)15(11-13)14-8-6-5-7-12(14)2/h2*5-12H,1-4H3;4-12H,1-3H3;2*5-11H,4H2,1-3H3/q5*+1
• InChIKey: FVOPORMETZGVJF-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 19.40 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.63
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium?

The IUPAC name of 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium (CID 159913416) is 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium?

The canonical SMILES for 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium is CC(C)c1ccc(-c2ccccc2)[n+](C)c1.CCc1cc[n+](C)c(-c2ccccc2C)c1.CCc1ccc[n+](C)c1-c1ccccc1C.Cc1ccccc1-c1c(C(C)C)ccc[n+]1C.Cc1ccccc1-c1cc(C(C)C)cc[n+]1C.

What is the InChIKey of 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium?

The InChIKey is FVOPORMETZGVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20N.3C15H18N/c1-12(2)14-10-7-11-17(4)16(14)15-9-6-5-8-13(15)3;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-12(2)14-9-10-15(16(3)11-14)13-7-5-4-6-8-13;1-4-13-9-7-11-16(3)15(13)14-10-6-5-8-12(14)2;1-4-13-9-10-16(3)15(11-13)14-8-6-5-7-12(14)2/h2*5-12H,1-4H3;4-12H,1-3H3;2*5-11H,4H2,1-3H3/q5*+1.

What are the key properties of 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium?

3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 1089.63 g/mol, XLogP of 16.62, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 159913416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).