3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide

C30H33BrN2 — CID 11306622

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

3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide (PubChem CID 11306622) has the molecular formula C30H33BrN2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide.

Molecular Properties

• Compound Name: 3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
• PubChem CID: 11306622
• Molecular Formula: C30H33BrN2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 500.18
• IUPAC Name: 3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
• SMILES: C[N+]1(Cc2ccccc2)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
• InChI: InChI=1S/C30H33N2.BrH/c1-32(22-24-11-5-2-6-12-24)28-17-18-29(32)20-25(19-28)21-30(23-31,26-13-7-3-8-14-26)27-15-9-4-10-16-27;/h2-16,25,28-29H,17-22H2,1H3;1H/q+1;/p-1
• InChIKey: GEVMIHRCJZWWAG-UHFFFAOYSA-M
• XLogP: 3.48
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide (CID 11306622) is 3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide.

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

The canonical SMILES for 3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide is C[N+]1(Cc2ccccc2)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].

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

The InChIKey is GEVMIHRCJZWWAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N2.BrH/c1-32(22-24-11-5-2-6-12-24)28-17-18-29(32)20-25(19-28)21-30(23-31,26-13-7-3-8-14-26)27-15-9-4-10-16-27;/h2-16,25,28-29H,17-22H2,1H3;1H/q+1;/p-1.

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

3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide has a molecular weight of 501.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 11306622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).