diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane

C30H44NSi+ — CID 155638289

About diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane

diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane (PubChem CID 155638289) has the molecular formula C30H44NSi+ and a molecular weight of 446.78 g/mol. Its IUPAC name is diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane.

Molecular Properties

• Compound Name: diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
• PubChem CID: 155638289
• Molecular Formula: C30H44NSi+
• Molecular Weight: 446.78 g/mol
• Exact Mass: 446.32
• IUPAC Name: diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
• SMILES: CC[Si](CC)(c1ccc2c(-c3cc(C(C)C)cc(C(C)C)c3C)[n+](C)ccc2c1)C(C)C
• InChI: InChI=1S/C30H44NSi/c1-11-32(12-2,22(7)8)26-13-14-27-24(17-26)15-16-31(10)30(27)29-19-25(20(3)4)18-28(21(5)6)23(29)9/h13-22H,11-12H2,1-10H3/q+1
• InChIKey: LWFWYZSKRANUIJ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 3.88 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.78
LogP ≤ 5	7.99
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 diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane?

The IUPAC name of diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane (CID 155638289) is diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane.

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

The canonical SMILES for diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane is CC[Si](CC)(c1ccc2c(-c3cc(C(C)C)cc(C(C)C)c3C)[n+](C)ccc2c1)C(C)C.

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

The InChIKey is LWFWYZSKRANUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44NSi/c1-11-32(12-2,22(7)8)26-13-14-27-24(17-26)15-16-31(10)30(27)29-19-25(20(3)4)18-28(21(5)6)23(29)9/h13-22H,11-12H2,1-10H3/q+1.

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

diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane has a molecular weight of 446.78 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane is sourced from PubChem (CID 155638289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).