[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate

C28H28F2NO3S+ — CID 91429609

About [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate

[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate (PubChem CID 91429609) has the molecular formula C28H28F2NO3S+ and a molecular weight of 496.60 g/mol. Its IUPAC name is [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate
• PubChem CID: 91429609
• Molecular Formula: C28H28F2NO3S+
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.18
• IUPAC Name: [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C(Cc1cccc(F)c1)c1ccc(F)cc1)C2)c1cccs1
• InChI: InChI=1S/C28H28F2NO3S/c29-22-8-6-20(7-9-22)24(16-19-3-1-4-23(30)15-19)28(33)34-26-18-31(12-10-21(26)11-13-31)17-25(32)27-5-2-14-35-27/h1-9,14-15,21,24,26H,10-13,16-18H2/q+1
• InChIKey: RHDKJNVASDGVBE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate?

The IUPAC name of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate (CID 91429609) is [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate.

What is the SMILES notation for [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate?

The canonical SMILES for [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(Cc1cccc(F)c1)c1ccc(F)cc1)C2)c1cccs1.

What is the InChIKey of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate?

The InChIKey is RHDKJNVASDGVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2NO3S/c29-22-8-6-20(7-9-22)24(16-19-3-1-4-23(30)15-19)28(33)34-26-18-31(12-10-21(26)11-13-31)17-25(32)27-5-2-14-35-27/h1-9,14-15,21,24,26H,10-13,16-18H2/q+1.

What are the key properties of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate?

[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate has a molecular weight of 496.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 91429609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).