3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide

C32H37IN2O — CID 70681419

About 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide

3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide (PubChem CID 70681419) has the molecular formula C32H37IN2O and a molecular weight of 592.57 g/mol. Its IUPAC name is 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide.

Molecular Properties

• Compound Name: 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide
• PubChem CID: 70681419
• Molecular Formula: C32H37IN2O
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.20
• IUPAC Name: 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide
• SMILES: C[N+]1(CCOCc2ccccc2)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[I-]
• InChI: InChI=1S/C32H37N2O.HI/c1-34(19-20-35-24-26-11-5-2-6-12-26)30-17-18-31(34)22-27(21-30)23-32(25-33,28-13-7-3-8-14-28)29-15-9-4-10-16-29;/h2-16,27,30-31H,17-24H2,1H3;1H/q+1;/p-1
• InChIKey: LLAKUMMDYFQHBD-UHFFFAOYSA-M
• XLogP: 3.49
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide?

The IUPAC name of 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide (CID 70681419) is 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide.

What is the SMILES notation for 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide?

The canonical SMILES for 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide is C[N+]1(CCOCc2ccccc2)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[I-].

What is the InChIKey of 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide?

The InChIKey is LLAKUMMDYFQHBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N2O.HI/c1-34(19-20-35-24-26-11-5-2-6-12-26)30-17-18-31(34)22-27(21-30)23-32(25-33,28-13-7-3-8-14-28)29-15-9-4-10-16-29;/h2-16,27,30-31H,17-24H2,1H3;1H/q+1;/p-1.

What are the key properties of 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide?

3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide has a molecular weight of 592.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide is sourced from PubChem (CID 70681419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).