4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C33H36NSi+ — CID 140869268

About 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140869268) has the molecular formula C33H36NSi+ and a molecular weight of 474.74 g/mol. Its IUPAC name is 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 140869268
• Molecular Formula: C33H36NSi+
• Molecular Weight: 474.74 g/mol
• Exact Mass: 474.26
• IUPAC Name: 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C
• InChI: InChI=1S/C33H36NSi/c1-24-12-6-7-13-27(24)30-23-26(18-21-34(30)2)25-16-17-32-29(22-25)33(19-10-5-11-20-33)28-14-8-9-15-31(28)35(32,3)4/h6-9,12-18,21-23H,5,10-11,19-20H2,1-4H3/q+1
• InChIKey: CHEJUEATMWXWHH-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 3.88 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.74
LogP ≤ 5	6.54
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 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140869268) is 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C.

What is the InChIKey of 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is CHEJUEATMWXWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36NSi/c1-24-12-6-7-13-27(24)30-23-26(18-21-34(30)2)25-16-17-32-29(22-25)33(19-10-5-11-20-33)28-14-8-9-15-31(28)35(32,3)4/h6-9,12-18,21-23H,5,10-11,19-20H2,1-4H3/q+1.

What are the key properties of 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 474.74 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140869268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).