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

C32H37BrN2 — CID 11191775

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

3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 11191775) has the molecular formula C32H37BrN2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

• Compound Name: 3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
• PubChem CID: 11191775
• Molecular Formula: C32H37BrN2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 528.21
• IUPAC Name: 3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
• SMILES: C[N+]1(CCCc2ccccc2)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
• InChI: InChI=1S/C32H37N2.BrH/c1-34(21-11-14-26-12-5-2-6-13-26)30-19-20-31(34)23-27(22-30)24-32(25-33,28-15-7-3-8-16-28)29-17-9-4-10-18-29;/h2-10,12-13,15-18,27,30-31H,11,14,19-24H2,1H3;1H/q+1;/p-1
• InChIKey: CKBPDZNBKMAPCI-UHFFFAOYSA-M
• XLogP: 3.91
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.91
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-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?

The IUPAC name of 3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (CID 11191775) is 3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

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

The canonical SMILES for 3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is C[N+]1(CCCc2ccccc2)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].

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

The InChIKey is CKBPDZNBKMAPCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N2.BrH/c1-34(21-11-14-26-12-5-2-6-13-26)30-19-20-31(34)23-27(22-30)24-32(25-33,28-15-7-3-8-16-28)29-17-9-4-10-18-29;/h2-10,12-13,15-18,27,30-31H,11,14,19-24H2,1H3;1H/q+1;/p-1.

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

3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 529.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 11191775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).