6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

C27H36N+ — CID 159986211

About 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (PubChem CID 159986211) has the molecular formula C27H36N+ and a molecular weight of 376.60 g/mol. Its IUPAC name is 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
• PubChem CID: 159986211
• Molecular Formula: C27H36N+
• Molecular Weight: 376.60 g/mol
• Exact Mass: 376.30
• IUPAC Name: 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
• SMILES: [2H]c1c([2H])[n+](C)c(-c2cc(C(C)C)cc(C(C)C)c2C)c2ccc(C(C)CC)cc12
• InChI: InChI=1S/C27H36N/c1-9-19(6)21-10-11-24-22(14-21)12-13-28(8)27(24)26-16-23(17(2)3)15-25(18(4)5)20(26)7/h10-19H,9H2,1-8H3/q+1/i12D,13D
• InChIKey: JELPIWWWXJWJSA-LNBFZYQFSA-N
• XLogP: 7.40
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.60
LogP ≤ 5	7.40
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-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?

The IUPAC name of 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (CID 159986211) is 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

What is the SMILES notation for 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?

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

What is the InChIKey of 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?

The InChIKey is JELPIWWWXJWJSA-LNBFZYQFSA-N. The full InChI is InChI=1S/C27H36N/c1-9-19(6)21-10-11-24-22(14-21)12-13-28(8)27(24)26-16-23(17(2)3)15-25(18(4)5)20(26)7/h10-19H,9H2,1-8H3/q+1/i12D,13D.

What are the key properties of 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?

6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium has a molecular weight of 376.60 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 159986211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).