6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium

C25H32N+ — CID 161308245

About 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium

6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium (PubChem CID 161308245) has the molecular formula C25H32N+ and a molecular weight of 352.57 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium
• PubChem CID: 161308245
• Molecular Formula: C25H32N+
• Molecular Weight: 352.57 g/mol
• Exact Mass: 352.29
• IUPAC Name: 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium
• SMILES: [2H]c1c([2H])[n+](C)c(-c2cc(C([2H])(C)C([2H])([2H])[2H])cc(C)c2C)c2ccc(C(C)(C)C)cc12
• InChI: InChI=1S/C25H32N/c1-16(2)20-13-17(3)18(4)23(15-20)24-22-10-9-21(25(5,6)7)14-19(22)11-12-26(24)8/h9-16H,1-8H3/q+1/i1D3,11D,12D,16D
• InChIKey: RHDQUYPDOXLTTR-KWKBSFLCSA-N
• XLogP: 6.37
• TPSA: 3.88 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.57
LogP ≤ 5	6.37
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 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium?

The IUPAC name of 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium (CID 161308245) is 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium.

What is the SMILES notation for 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium?

The canonical SMILES for 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium is [2H]c1c([2H])[n+](C)c(-c2cc(C([2H])(C)C([2H])([2H])[2H])cc(C)c2C)c2ccc(C(C)(C)C)cc12.

What is the InChIKey of 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium?

The InChIKey is RHDQUYPDOXLTTR-KWKBSFLCSA-N. The full InChI is InChI=1S/C25H32N/c1-16(2)20-13-17(3)18(4)23(15-20)24-22-10-9-21(25(5,6)7)14-19(22)11-12-26(24)8/h9-16H,1-8H3/q+1/i1D3,11D,12D,16D.

What are the key properties of 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium?

6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium has a molecular weight of 352.57 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 161308245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).