5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

C83H86N4+4 — CID 159456730

About 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 159456730) has the molecular formula C83H86N4+4 and a molecular weight of 1148.68 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 159456730
• Molecular Formula: C83H86N4+4
• Molecular Weight: 1148.68 g/mol
• Exact Mass: 1147.74
• IUPAC Name: 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2ccc(-c3ccccc3)cc2C)c1.[2H]C([2H])(C)c1ccc(-c2ccc(-c3ccccc3)cc2C)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccc(-c3ccccc3)cc2C)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(-c3ccccc3)cc2C)[n+](C)c1
• InChI: InChI=1S/C22H24N.C21H22N.2C20H20N/c1-16(2)20-11-13-22(23(4)15-20)21-12-10-19(14-17(21)3)18-8-6-5-7-9-18;1-4-17-10-13-21(22(3)15-17)20-12-11-19(14-16(20)2)18-8-6-5-7-9-18;1-15-9-12-20(21(3)14-15)19-11-10-18(13-16(19)2)17-7-5-4-6-8-17;1-15-11-12-21(3)20(13-15)19-10-9-18(14-16(19)2)17-7-5-4-6-8-17/h5-16H,1-4H3;5-15H,4H2,1-3H3;2*4-14H,1-3H3/q4*+1/i1D3,16D;4D2;1D3
• InChIKey: MHMKKPHGRSQEJA-DHVODVRISA-N
• XLogP: 18.92
• TPSA: 15.52 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.68
LogP ≤ 5	18.92
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 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 159456730) is 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is Cc1cc[n+](C)c(-c2ccc(-c3ccccc3)cc2C)c1.[2H]C([2H])(C)c1ccc(-c2ccc(-c3ccccc3)cc2C)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccc(-c3ccccc3)cc2C)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(-c3ccccc3)cc2C)[n+](C)c1.

What is the InChIKey of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is MHMKKPHGRSQEJA-DHVODVRISA-N. The full InChI is InChI=1S/C22H24N.C21H22N.2C20H20N/c1-16(2)20-11-13-22(23(4)15-20)21-12-10-19(14-17(21)3)18-8-6-5-7-9-18;1-4-17-10-13-21(22(3)15-17)20-12-11-19(14-16(20)2)18-8-6-5-7-9-18;1-15-9-12-20(21(3)14-15)19-11-10-18(13-16(19)2)17-7-5-4-6-8-17;1-15-11-12-21(3)20(13-15)19-10-9-18(14-16(19)2)17-7-5-4-6-8-17/h5-16H,1-4H3;5-15H,4H2,1-3H3;2*4-14H,1-3H3/q4*+1/i1D3,16D;4D2;1D3;.

What are the key properties of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1148.68 g/mol, XLogP of 18.92, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 159456730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).