5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C29H32N+ — CID 140830156

About 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140830156) has the molecular formula C29H32N+ and a molecular weight of 396.59 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 140830156
• Molecular Formula: C29H32N+
• Molecular Weight: 396.59 g/mol
• Exact Mass: 396.27
• IUPAC Name: 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: [2H]C(C)(C)c1ccc2cc(-c3cc(-c4ccccc4C)[n+](C)cc3C([2H])(C)C)ccc2c1
• InChI: InChI=1S/C29H32N/c1-19(2)22-11-12-24-16-25(14-13-23(24)15-22)27-17-29(26-10-8-7-9-21(26)5)30(6)18-28(27)20(3)4/h7-20H,1-6H3/q+1/i19D,20D
• InChIKey: DOKMJJDLYHOPIS-RGOSJCSNSA-N
• XLogP: 7.55
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.59
LogP ≤ 5	7.55
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-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140830156) is 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C(C)(C)c1ccc2cc(-c3cc(-c4ccccc4C)[n+](C)cc3C([2H])(C)C)ccc2c1.

What is the InChIKey of 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is DOKMJJDLYHOPIS-RGOSJCSNSA-N. The full InChI is InChI=1S/C29H32N/c1-19(2)22-11-12-24-16-25(14-13-23(24)15-22)27-17-29(26-10-8-7-9-21(26)5)30(6)18-28(27)20(3)4/h7-20H,1-6H3/q+1/i19D,20D.

What are the key properties of 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 396.59 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140830156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).