[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide

C27H37BrN2O2 — CID 10300660

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide (PubChem CID 10300660) has the molecular formula C27H37BrN2O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide
• PubChem CID: 10300660
• Molecular Formula: C27H37BrN2O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide
• SMILES: CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H37N2O2.BrH/c1-2-3-18-28(25-14-8-5-9-15-25)27(30)31-26-22-29(20-16-24(26)17-21-29)19-10-13-23-11-6-4-7-12-23;/h4-9,11-12,14-15,24,26H,2-3,10,13,16-22H2,1H3;1H/q+1;/p-1/t24?,26-,29?;/m0./s1
• InChIKey: ZEKWXBFSCSXDLQ-NRMJQQDLSA-M
• XLogP: 2.68
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?

The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide (CID 10300660) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide.

What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?

The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide is CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)c1ccccc1.[Br-].

What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?

The InChIKey is ZEKWXBFSCSXDLQ-NRMJQQDLSA-M. The full InChI is InChI=1S/C27H37N2O2.BrH/c1-2-3-18-28(25-14-8-5-9-15-25)27(30)31-26-22-29(20-16-24(26)17-21-29)19-10-13-23-11-6-4-7-12-23;/h4-9,11-12,14-15,24,26H,2-3,10,13,16-22H2,1H3;1H/q+1;/p-1/t24?,26-,29?;/m0./s1.

What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide?

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide has a molecular weight of 501.51 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide is sourced from PubChem (CID 10300660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).