5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium

C29H38N+ — CID 140920587

About 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium

5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium (PubChem CID 140920587) has the molecular formula C29H38N+ and a molecular weight of 409.68 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
• PubChem CID: 140920587
• Molecular Formula: C29H38N+
• Molecular Weight: 409.68 g/mol
• Exact Mass: 409.36
• IUPAC Name: 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1ccccc1-c1c(C([2H])([2H])[2H])ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])(C)C)c[n+]2C)c1C
• InChI: InChI=1S/C29H38N/c1-19(2)26-18-30(9)27(16-23(26)17-29(6,7)8)25-15-14-21(4)28(22(25)5)24-13-11-10-12-20(24)3/h10-16,18-19H,17H2,1-9H3/q+1/i3D3,4D3,17D2,19D
• InChIKey: YEQKSRNHSJWNMW-XYSMNKQXSA-N
• XLogP: 7.48
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.68
LogP ≤ 5	7.48
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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

The IUPAC name of 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium (CID 140920587) is 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium.

What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

The canonical SMILES for 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccccc1-c1c(C([2H])([2H])[2H])ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])(C)C)c[n+]2C)c1C.

What is the InChIKey of 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

The InChIKey is YEQKSRNHSJWNMW-XYSMNKQXSA-N. The full InChI is InChI=1S/C29H38N/c1-19(2)26-18-30(9)27(16-23(26)17-29(6,7)8)25-15-14-21(4)28(22(25)5)24-13-11-10-12-20(24)3/h10-16,18-19H,17H2,1-9H3/q+1/i3D3,4D3,17D2,19D.

What are the key properties of 5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium has a molecular weight of 409.68 g/mol, XLogP of 7.48, 6 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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium is sourced from PubChem (CID 140920587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).