[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane

C₃₆H₃₂NSi+ — CID 155638155

About [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane

[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane (PubChem CID 155638155) has the molecular formula C₃₆H₃₂NSi+ and a molecular weight of 506.75 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
• PubChem CID: 155638155
• Molecular Formula: C₃₆H₃₂NSi+
• Molecular Weight: 506.75 g/mol
• Exact Mass: 506.23
• IUPAC Name: [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
• SMILES: Cc1ccc(C)c(-c2c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3cc[n+]2C)c1
• InChI: InChI=1S/C36H32NSi/c1-27-19-20-28(2)35(25-27)36-34-22-21-33(26-29(34)23-24-37(36)3)38(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26H,1-3H3/q+1
• InChIKey: CXQDMZPMOCGUQB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.75
LogP ≤ 5	5.33
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane?

The IUPAC name of [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane (CID 155638155) is [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane.

What is the SMILES notation for [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane?

The canonical SMILES for [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane is Cc1ccc(C)c(-c2c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3cc[n+]2C)c1.

What is the InChIKey of [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane?

The InChIKey is CXQDMZPMOCGUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32NSi/c1-27-19-20-28(2)35(25-27)36-34-22-21-33(26-29(34)23-24-37(36)3)38(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26H,1-3H3/q+1.

What are the key properties of [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane?

[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane has a molecular weight of 506.75 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane is sourced from PubChem (CID 155638155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155638155 — identifiers, structure, computed properties (public domain)

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