1-methyl-2-(2-methyl-4-phenylphenyl)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

C60H60N3+3 — CID 161457382

About 1-methyl-2-(2-methyl-4-phenylphenyl)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-methyl-4-phenylphenyl)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 161457382) has the molecular formula C60H60N3+3 and a molecular weight of 832.22 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-4-phenylphenyl)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-methyl-4-phenylphenyl)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: 161457382
• Molecular Formula: C60H60N3+3
• Molecular Weight: 832.22 g/mol
• Exact Mass: 831.53
• IUPAC Name: 1-methyl-2-(2-methyl-4-phenylphenyl)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: Cc1cc(-c2ccccc2)ccc1-c1cccc[n+]1C.[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.C20H20N.C19H18N/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;1-15-9-10-19(16(2)13-15)20-14-18(11-12-21(20)3)17-7-5-4-6-8-17;1-15-14-17(16-8-4-3-5-9-16)11-12-18(15)19-10-6-7-13-20(19)2/h5-14H,1-4H3;4-14H,1-3H3;3-14H,1-2H3/q3*+1/i1D3,3D3;1D3
• InChIKey: RZFQZGQROWEDTD-ZANGXWNESA-N
• XLogP: 13.39
• TPSA: 11.64 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.22
LogP ≤ 5	13.39
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-methyl-4-phenylphenyl)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-methyl-4-phenylphenyl)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 161457382) is 1-methyl-2-(2-methyl-4-phenylphenyl)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-methyl-4-phenylphenyl)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-methyl-4-phenylphenyl)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 Cc1cc(-c2ccccc2)ccc1-c1cccc[n+]1C.[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-methyl-4-phenylphenyl)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 RZFQZGQROWEDTD-ZANGXWNESA-N. The full InChI is InChI=1S/C21H22N.C20H20N.C19H18N/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;1-15-9-10-19(16(2)13-15)20-14-18(11-12-21(20)3)17-7-5-4-6-8-17;1-15-14-17(16-8-4-3-5-9-16)11-12-18(15)19-10-6-7-13-20(19)2/h5-14H,1-4H3;4-14H,1-3H3;3-14H,1-2H3/q3*+1/i1D3,3D3;1D3;.

What are the key properties of 1-methyl-2-(2-methyl-4-phenylphenyl)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-methyl-4-phenylphenyl)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 832.22 g/mol, XLogP of 13.39, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(2-methyl-4-phenylphenyl)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 161457382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).