[(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C31H43N2O2+ — CID 57399407

About [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57399407) has the molecular formula C31H43N2O2+ and a molecular weight of 475.70 g/mol. Its IUPAC name is [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• PubChem CID: 57399407
• Molecular Formula: C31H43N2O2+
• Molecular Weight: 475.70 g/mol
• Exact Mass: 475.33
• IUPAC Name: [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• SMILES: C[C@@](C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C31H43N2O2/c1-31(28-16-7-3-8-17-28,32-20-10-4-11-21-32)30(34)35-29-25-33(23-18-27(29)19-24-33)22-12-9-15-26-13-5-2-6-14-26/h2-3,5-8,13-14,16-17,27,29H,4,9-12,15,18-25H2,1H3/q+1/t27?,29-,31-,33?/m0/s1
• InChIKey: JKZTXAFKMWAXLC-QKZQWPARSA-N
• XLogP: 5.56
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.70
LogP ≤ 5	5.56
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-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The IUPAC name of [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57399407) is [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

What is the SMILES notation for [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The canonical SMILES for [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is C[C@@](C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1.

What is the InChIKey of [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The InChIKey is JKZTXAFKMWAXLC-QKZQWPARSA-N. The full InChI is InChI=1S/C31H43N2O2/c1-31(28-16-7-3-8-17-28,32-20-10-4-11-21-32)30(34)35-29-25-33(23-18-27(29)19-24-33)22-12-9-15-26-13-5-2-6-14-26/h2-3,5-8,13-14,16-17,27,29H,4,9-12,15,18-25H2,1H3/q+1/t27?,29-,31-,33?/m0/s1.

What are the key properties of [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

[(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 475.70 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57399407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).