[(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

C32H39N2O2+ — CID 11871686

About [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

[(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 11871686) has the molecular formula C32H39N2O2+ and a molecular weight of 483.68 g/mol. Its IUPAC name is [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

• Compound Name: [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
• PubChem CID: 11871686
• Molecular Formula: C32H39N2O2+
• Molecular Weight: 483.68 g/mol
• Exact Mass: 483.30
• IUPAC Name: [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
• SMILES: C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc12
• InChI: InChI=1S/C32H38N2O2/c1-5-24-20-34-17-15-26(24)19-30(34)31(28-14-16-33-29-9-7-6-8-27(28)29)36-32(35)22(4)25-12-10-23(11-13-25)18-21(2)3/h5-14,16,21-22,24,26,30-31H,1,15,17-20H2,2-4H3/p+1/t22-,24-,26-,30-,31-/m0/s1
• InChIKey: HBUSAPPKXSJFPL-XWNJEMNGSA-O
• XLogP: 5.30
• TPSA: 43.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

The IUPAC name of [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 11871686) is [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

What is the SMILES notation for [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

The canonical SMILES for [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc12.

What is the InChIKey of [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

The InChIKey is HBUSAPPKXSJFPL-XWNJEMNGSA-O. The full InChI is InChI=1S/C32H38N2O2/c1-5-24-20-34-17-15-26(24)19-30(34)31(28-14-16-33-29-9-7-6-8-27(28)29)36-32(35)22(4)25-12-10-23(11-13-25)18-21(2)3/h5-14,16,21-22,24,26,30-31H,1,15,17-20H2,2-4H3/p+1/t22-,24-,26-,30-,31-/m0/s1.

What are the key properties of [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

[(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 483.68 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 11871686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).