[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

C28H38NO4S+ — CID 142151254

About [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 142151254) has the molecular formula C28H38NO4S+ and a molecular weight of 484.68 g/mol. Its IUPAC name is [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 142151254
• Molecular Formula: C28H38NO4S+
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.25
• IUPAC Name: [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: O=C(O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCCC1
• InChI: InChI=1S/C28H38NO4S/c30-27(28(31,26-13-7-20-34-26)23-9-3-1-4-10-23)33-25-21-29(17-14-22(25)15-18-29)16-8-19-32-24-11-5-2-6-12-24/h2,5-7,11-13,20,22-23,25,31H,1,3-4,8-10,14-19,21H2/q+1/t22?,25-,28-,29?/m1/s1
• InChIKey: ZYWQNABCEQNSKS-VCIOPROQSA-N
• XLogP: 5.14
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (CID 142151254) is [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is O=C(O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCCC1.

What is the InChIKey of [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is ZYWQNABCEQNSKS-VCIOPROQSA-N. The full InChI is InChI=1S/C28H38NO4S/c30-27(28(31,26-13-7-20-34-26)23-9-3-1-4-10-23)33-25-21-29(17-14-22(25)15-18-29)16-8-19-32-24-11-5-2-6-12-24/h2,5-7,11-13,20,22-23,25,31H,1,3-4,8-10,14-19,21H2/q+1/t22?,25-,28-,29?/m1/s1.

What are the key properties of [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 484.68 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 142151254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).