[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate

C32H36F3NO6S — CID 10282593

About [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate (PubChem CID 10282593) has the molecular formula C32H36F3NO6S and a molecular weight of 619.70 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate
• PubChem CID: 10282593
• Molecular Formula: C32H36F3NO6S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.22
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate
• SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(CCc1ccccc1)c1cccs1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H36NO4S.C2HF3O2/c32-29(30(33,28-13-7-22-36-28)17-14-24-9-3-1-4-10-24)35-27-23-31(19-15-25(27)16-20-31)18-8-21-34-26-11-5-2-6-12-26;3-2(4,5)1(6)7/h1-7,9-13,22,25,27,33H,8,14-21,23H2;(H,6,7)/q+1;/p-1/t25?,27-,30?,31?;/m0./s1
• InChIKey: BPEAOMGOAQZPDO-RAHNUCHMSA-M
• XLogP: 4.49
• TPSA: 95.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate (CID 10282593) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(CCc1ccccc1)c1cccs1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate?

The InChIKey is BPEAOMGOAQZPDO-RAHNUCHMSA-M. The full InChI is InChI=1S/C30H36NO4S.C2HF3O2/c32-29(30(33,28-13-7-22-36-28)17-14-24-9-3-1-4-10-24)35-27-23-31(19-15-25(27)16-20-31)18-8-21-34-26-11-5-2-6-12-26;3-2(4,5)1(6)7/h1-7,9-13,22,25,27,33H,8,14-21,23H2;(H,6,7)/q+1;/p-1/t25?,27-,30?,31?;/m0./s1.

What are the key properties of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate?

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate has a molecular weight of 619.70 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10282593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).