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

C25H30N+ — CID 140920629

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

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140920629) has the molecular formula C25H30N+ and a molecular weight of 349.55 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 140920629
• Molecular Formula: C25H30N+
• Molecular Weight: 349.55 g/mol
• Exact Mass: 349.27
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-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)C
• InChI: InChI=1S/C25H30N/c1-18-12-13-21(20-10-8-7-9-11-20)14-23(18)24-15-22(16-25(3,4)5)19(2)17-26(24)6/h7-15,17H,16H2,1-6H3/q+1/i2D3,16D2
• InChIKey: HXLXJDMLHHZTKH-HEOWRTSXSA-N
• XLogP: 6.05
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.55
LogP ≤ 5	6.05
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-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 140920629) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-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)C.

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

The InChIKey is HXLXJDMLHHZTKH-HEOWRTSXSA-N. The full InChI is InChI=1S/C25H30N/c1-18-12-13-21(20-10-8-7-9-11-20)14-23(18)24-15-22(16-25(3,4)5)19(2)17-26(24)6/h7-15,17H,16H2,1-6H3/q+1/i2D3,16D2.

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

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 349.55 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140920629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).