[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate

C28H36NO3S+ — CID 91286965

About [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate

[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate (PubChem CID 91286965) has the molecular formula C28H36NO3S+ and a molecular weight of 466.67 g/mol. Its IUPAC name is [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate.

Molecular Properties

• Compound Name: [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
• PubChem CID: 91286965
• Molecular Formula: C28H36NO3S+
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.24
• IUPAC Name: [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C(CC1CCCCC1)c1ccccc1)C2)c1cccs1
• InChI: InChI=1S/C28H36NO3S/c30-25(27-12-7-17-33-27)19-29-15-13-23(14-16-29)26(20-29)32-28(31)24(22-10-5-2-6-11-22)18-21-8-3-1-4-9-21/h2,5-7,10-12,17,21,23-24,26H,1,3-4,8-9,13-16,18-20H2/q+1
• InChIKey: QYMKGIHAELHYJZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	5.84
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-cyclohexyl-2-phenylpropanoate?

The IUPAC name of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate (CID 91286965) is [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate.

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

The canonical SMILES for [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(CC1CCCCC1)c1ccccc1)C2)c1cccs1.

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

The InChIKey is QYMKGIHAELHYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO3S/c30-25(27-12-7-17-33-27)19-29-15-13-23(14-16-29)26(20-29)32-28(31)24(22-10-5-2-6-11-22)18-21-8-3-1-4-9-21/h2,5-7,10-12,17,21,23-24,26H,1,3-4,8-9,13-16,18-20H2/q+1.

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

[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate has a molecular weight of 466.67 g/mol, XLogP of 5.84, 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-cyclohexyl-2-phenylpropanoate is sourced from PubChem (CID 91286965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).