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

C27H37N2O3+ — CID 18456758

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

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (PubChem CID 18456758) has the molecular formula C27H37N2O3+ and a molecular weight of 437.60 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
• PubChem CID: 18456758
• Molecular Formula: C27H37N2O3+
• Molecular Weight: 437.60 g/mol
• Exact Mass: 437.28
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
• SMILES: CCCCN(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1
• InChI: InChI=1S/C27H37N2O3/c1-2-3-17-28(24-11-6-4-7-12-24)27(30)32-26-22-29(19-15-23(26)16-20-29)18-10-21-31-25-13-8-5-9-14-25/h4-9,11-14,23,26H,2-3,10,15-22H2,1H3/q+1/t23?,26-,29?/m0/s1
• InChIKey: KNWXPALPEQWKCD-JOMKWTIYSA-N
• XLogP: 5.51
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (CID 18456758) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.

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

The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is CCCCN(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1.

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

The InChIKey is KNWXPALPEQWKCD-JOMKWTIYSA-N. The full InChI is InChI=1S/C27H37N2O3/c1-2-3-17-28(24-11-6-4-7-12-24)27(30)32-26-22-29(19-15-23(26)16-20-29)18-10-21-31-25-13-8-5-9-14-25/h4-9,11-14,23,26H,2-3,10,15-22H2,1H3/q+1/t23?,26-,29?/m0/s1.

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

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate has a molecular weight of 437.60 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is sourced from PubChem (CID 18456758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).