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

C24H32NSi+ — CID 159827721

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

[3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (PubChem CID 159827721) has the molecular formula C24H32NSi+ and a molecular weight of 368.65 g/mol. Its IUPAC name is [3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
• PubChem CID: 159827721
• Molecular Formula: C24H32NSi+
• Molecular Weight: 368.65 g/mol
• Exact Mass: 368.27
• IUPAC Name: [3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
• SMILES: [2H]c1c([2H])[n+](C)c(-c2cc(C([2H])(C)C([2H])([2H])[2H])cc(C)c2C)c2ccc([Si](C)(C)C)cc12
• InChI: InChI=1S/C24H32NSi/c1-16(2)20-13-17(3)18(4)23(15-20)24-22-10-9-21(26(6,7)8)14-19(22)11-12-25(24)5/h9-16H,1-8H3/q+1/i1D3,11D,12D,16D
• InChIKey: KJWPPVYVERSKDR-KWKBSFLCSA-N
• XLogP: 5.62
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (CID 159827721) is [3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.

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

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

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

The InChIKey is KJWPPVYVERSKDR-KWKBSFLCSA-N. The full InChI is InChI=1S/C24H32NSi/c1-16(2)20-13-17(3)18(4)23(15-20)24-22-10-9-21(26(6,7)8)14-19(22)11-12-25(24)5/h9-16H,1-8H3/q+1/i1D3,11D,12D,16D.

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

[3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane has a molecular weight of 368.65 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane is sourced from PubChem (CID 159827721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).