4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C25H30N+ — CID 140920752

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 140920752) 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-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 140920752
• 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-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)(C)C)cc[n+]2C)cc1-c1ccccc1
• InChI: InChI=1S/C25H30N/c1-18-14-19(2)23(16-22(18)21-10-8-7-9-11-21)24-15-20(12-13-26(24)6)17-25(3,4)5/h7-16H,17H2,1-6H3/q+1/i1D3,17D2
• InChIKey: RACYMFPYVMEEHH-BUCZDDCBSA-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-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 140920752) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

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

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)(C)C)cc[n+]2C)cc1-c1ccccc1.

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

The InChIKey is RACYMFPYVMEEHH-BUCZDDCBSA-N. The full InChI is InChI=1S/C25H30N/c1-18-14-19(2)23(16-22(18)21-10-8-7-9-11-21)24-15-20(12-13-26(24)6)17-25(3,4)5/h7-16H,17H2,1-6H3/q+1/i1D3,17D2.

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

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]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-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 140920752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).