1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

C61H62N3+3 — CID 158140445

About 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158140445) has the molecular formula C61H62N3+3 and a molecular weight of 849.26 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 158140445
• Molecular Formula: C61H62N3+3
• Molecular Weight: 849.26 g/mol
• Exact Mass: 848.57
• IUPAC Name: 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)cc[n+]2C)c(C)c1
• InChI: InChI=1S/C21H22N.2C20H20N/c1-15-10-11-19(16(2)12-15)21-13-20(17(3)14-22(21)4)18-8-6-5-7-9-18;1-15-9-7-8-12-18(15)20-13-19(16(2)14-21(20)3)17-10-5-4-6-11-17;1-15-9-10-19(16(2)13-15)20-14-18(11-12-21(20)3)17-7-5-4-6-8-17/h5-14H,1-4H3;2*4-14H,1-3H3/q3*+1/i1D3,3D3;2D3;1D3
• InChIKey: WYGOYHYVZRANII-BXGSXQSBSA-N
• XLogP: 13.69
• TPSA: 11.64 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.26
LogP ≤ 5	13.69
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 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (CID 158140445) is 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)cc[n+]2C)c(C)c1.

What is the InChIKey of 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is WYGOYHYVZRANII-BXGSXQSBSA-N. The full InChI is InChI=1S/C21H22N.2C20H20N/c1-15-10-11-19(16(2)12-15)21-13-20(17(3)14-22(21)4)18-8-6-5-7-9-18;1-15-9-7-8-12-18(15)20-13-19(16(2)14-21(20)3)17-10-5-4-6-11-17;1-15-9-10-19(16(2)13-15)20-14-18(11-12-21(20)3)17-7-5-4-6-8-17/h5-14H,1-4H3;2*4-14H,1-3H3/q3*+1/i1D3,3D3;2D3;1D3.

What are the key properties of 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 849.26 g/mol, XLogP of 13.69, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158140445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).