4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

C24H28N+ — CID 140920669

About 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140920669) has the molecular formula C24H28N+ and a molecular weight of 335.53 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 140920669
• Molecular Formula: C24H28N+
• Molecular Weight: 335.53 g/mol
• Exact Mass: 335.25
• IUPAC Name: 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)ccc2C)cc1C([2H])([2H])C(C)C
• InChI: InChI=1S/C24H28N/c1-17(2)13-22-15-24(25(5)16-19(22)4)23-14-21(12-11-18(23)3)20-9-7-6-8-10-20/h6-12,14-17H,13H2,1-5H3/q+1/i4D3,13D2
• InChIKey: YSFKFQJJGCUSKS-XQNZYAMRSA-N
• XLogP: 5.66
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.53
LogP ≤ 5	5.66
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 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 140920669) is 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)ccc2C)cc1C([2H])([2H])C(C)C.

What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is YSFKFQJJGCUSKS-XQNZYAMRSA-N. The full InChI is InChI=1S/C24H28N/c1-17(2)13-22-15-24(25(5)16-19(22)4)23-14-21(12-11-18(23)3)20-9-7-6-8-10-20/h6-12,14-17H,13H2,1-5H3/q+1/i4D3,13D2.

What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 335.53 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140920669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).