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

C27H34N+ — CID 163527251

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 163527251) has the molecular formula C27H34N+ and a molecular weight of 377.61 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 163527251
• Molecular Formula: C27H34N+
• Molecular Weight: 377.61 g/mol
• Exact Mass: 377.30
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1-c1ccc(C)cc1
• InChI: InChI=1S/C27H34N/c1-18-9-11-22(12-10-18)24-15-25(21(4)13-20(24)3)26-14-19(2)23(17-28(26)8)16-27(5,6)7/h9-15,17H,16H2,1-8H3/q+1/i3D3,16D2
• InChIKey: WZUOOYKCWYZVDU-QWWQMIBNSA-N
• XLogP: 6.67
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.61
LogP ≤ 5	6.67
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-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 163527251) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

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

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1-c1ccc(C)cc1.

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

The InChIKey is WZUOOYKCWYZVDU-QWWQMIBNSA-N. The full InChI is InChI=1S/C27H34N/c1-18-9-11-22(12-10-18)24-15-25(21(4)13-20(24)3)26-14-19(2)23(17-28(26)8)16-27(5,6)7/h9-15,17H,16H2,1-8H3/q+1/i3D3,16D2.

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 377.61 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 163527251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).