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

C24H27N2+ — CID 161389763

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

3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (PubChem CID 161389763) has the molecular formula C24H27N2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is 3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
• PubChem CID: 161389763
• Molecular Formula: C24H27N2+
• Molecular Weight: 345.51 g/mol
• Exact Mass: 345.23
• IUPAC Name: 3,4-dideuterio-6-isocyano-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([N+]#[C-])cc12
• InChI: InChI=1S/C24H27N2/c1-15(2)19-13-22(16(3)4)17(5)23(14-19)24-21-9-8-20(25-6)12-18(21)10-11-26(24)7/h8-16H,1-5,7H3/q+1/i10D,11D
• InChIKey: DGJIQNZKKLXDAY-MIBQVNFTSA-N
• XLogP: 6.44
• TPSA: 8.24 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.51
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (CID 161389763) is 3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

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

The canonical SMILES for 3,4-dideuterio-6-isocyano-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([N+]#[C-])cc12.

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

The InChIKey is DGJIQNZKKLXDAY-MIBQVNFTSA-N. The full InChI is InChI=1S/C24H27N2/c1-15(2)19-13-22(16(3)4)17(5)23(14-19)24-21-9-8-20(25-6)12-18(21)10-11-26(24)7/h8-16H,1-5,7H3/q+1/i10D,11D.

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

3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium has a molecular weight of 345.51 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 161389763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).