2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

C49H50N2+2 — CID 160952437

About 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 160952437) has the molecular formula C49H50N2+2 and a molecular weight of 672.99 g/mol. Its IUPAC name is 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 160952437
• Molecular Formula: C49H50N2+2
• Molecular Weight: 672.99 g/mol
• Exact Mass: 672.43
• IUPAC Name: 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: Cc1cc(-c2cc(-c3ccccc3)c(C)cc2C)[n+](C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1
• InChI: InChI=1S/C27H26N.C22H24N/c1-19-15-20(2)26(16-24(19)22-11-7-5-8-12-22)27-17-25(21(3)18-28(27)4)23-13-9-6-10-14-23;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19/h5-18H,1-4H3;6-14H,1-5H3/q2*+1/i1D3,3D3
• InChIKey: RCRFGGGWHQIVHB-WYTNBCSLSA-N
• XLogP: 11.52
• TPSA: 7.76 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.99
LogP ≤ 5	11.52
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 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (CID 160952437) is 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is Cc1cc(-c2cc(-c3ccccc3)c(C)cc2C)[n+](C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1.

What is the InChIKey of 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is RCRFGGGWHQIVHB-WYTNBCSLSA-N. The full InChI is InChI=1S/C27H26N.C22H24N/c1-19-15-20(2)26(16-24(19)22-11-7-5-8-12-22)27-17-25(21(3)18-28(27)4)23-13-9-6-10-14-23;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19/h5-18H,1-4H3;6-14H,1-5H3/q2*+1/i1D3,3D3;.

What are the key properties of 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 672.99 g/mol, XLogP of 11.52, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 160952437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).