benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C35H43FN2O5S — CID 44552854

About benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 44552854) has the molecular formula C35H43FN2O5S and a molecular weight of 622.80 g/mol. Its IUPAC name is benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

• Compound Name: benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• PubChem CID: 44552854
• Molecular Formula: C35H43FN2O5S
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.29
• IUPAC Name: benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-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(CCc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C29H38FN2O2.C6H6O3S/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23;7-10(8,9)6-4-2-1-3-5-6/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1/t24?,27-,29-,32?;/m0./s1
• InChIKey: OMWOESDLBWOEQQ-BBCWMUSQSA-M
• XLogP: 5.51
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The IUPAC name of benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 44552854) is benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

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

The canonical SMILES for benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-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(CCc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1.O=S(=O)([O-])c1ccccc1.

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

The InChIKey is OMWOESDLBWOEQQ-BBCWMUSQSA-M. The full InChI is InChI=1S/C29H38FN2O2.C6H6O3S/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23;7-10(8,9)6-4-2-1-3-5-6/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1/t24?,27-,29-,32?;/m0./s1.

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

benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 622.80 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 44552854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).