3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile

C36H40BrN2O2+ — CID 25117890

About 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile

3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile (PubChem CID 25117890) has the molecular formula C36H40BrN2O2+ and a molecular weight of 612.63 g/mol. Its IUPAC name is 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile
• PubChem CID: 25117890
• Molecular Formula: C36H40BrN2O2+
• Molecular Weight: 612.63 g/mol
• Exact Mass: 611.23
• IUPAC Name: 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile
• SMILES: N#CC(CC1C2C[N+](CCc3ccc4c(c3)OCO4)(Cc3ccc(Br)cc3)CC12)(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C36H40BrN2O2/c37-30-14-11-27(12-15-30)21-39(18-17-26-13-16-34-35(19-26)41-25-40-34)22-32-31(33(32)23-39)20-36(24-38,28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1,3-4,7-8,11-16,19,29,31-33H,2,5-6,9-10,17-18,20-23,25H2/q+1
• InChIKey: XVRARDXIOAPSDM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile?

The IUPAC name of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile (CID 25117890) is 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile.

What is the SMILES notation for 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile?

The canonical SMILES for 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile is N#CC(CC1C2C[N+](CCc3ccc4c(c3)OCO4)(Cc3ccc(Br)cc3)CC12)(c1ccccc1)C1CCCCC1.

What is the InChIKey of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile?

The InChIKey is XVRARDXIOAPSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrN2O2/c37-30-14-11-27(12-15-30)21-39(18-17-26-13-16-34-35(19-26)41-25-40-34)22-32-31(33(32)23-39)20-36(24-38,28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1,3-4,7-8,11-16,19,29,31-33H,2,5-6,9-10,17-18,20-23,25H2/q+1.

What are the key properties of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile?

3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile has a molecular weight of 612.63 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]-2-cyclohexyl-2-phenylpropanenitrile is sourced from PubChem (CID 25117890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).