3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium

C29H32N+ — CID 158337815

About 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium

3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium (PubChem CID 158337815) has the molecular formula C29H32N+ and a molecular weight of 396.59 g/mol. Its IUPAC name is 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
• PubChem CID: 158337815
• Molecular Formula: C29H32N+
• Molecular Weight: 396.59 g/mol
• Exact Mass: 396.27
• IUPAC Name: 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
• SMILES: [2H]c1c([2H])[n+](C)c(-c2cc(-c3ccccc3)cc(C(C)C)c2C)c2ccc(C(C)C)cc12
• InChI: InChI=1S/C29H32N/c1-19(2)23-12-13-26-24(16-23)14-15-30(6)29(26)28-18-25(22-10-8-7-9-11-22)17-27(20(3)4)21(28)5/h7-20H,1-6H3/q+1/i14D,15D
• InChIKey: MNVVNZVOOGTVQD-CNMMZHPCSA-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 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium?

The IUPAC name of 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium (CID 158337815) is 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium.

What is the SMILES notation for 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium?

The canonical SMILES for 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium is [2H]c1c([2H])[n+](C)c(-c2cc(-c3ccccc3)cc(C(C)C)c2C)c2ccc(C(C)C)cc12.

What is the InChIKey of 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium?

The InChIKey is MNVVNZVOOGTVQD-CNMMZHPCSA-N. The full InChI is InChI=1S/C29H32N/c1-19(2)23-12-13-26-24(16-23)14-15-30(6)29(26)28-18-25(22-10-8-7-9-11-22)17-27(20(3)4)21(28)5/h7-20H,1-6H3/q+1/i14D,15D.

What are the key properties of 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium?

3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-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 3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 158337815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).