[1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C31H33F3NO4+ — CID 155542840

About [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 155542840) has the molecular formula C31H33F3NO4+ and a molecular weight of 540.60 g/mol. Its IUPAC name is [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 155542840
• Molecular Formula: C31H33F3NO4+
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.24
• IUPAC Name: [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: O=C(OC1C[N+]2(CCCc3ccc(OC(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H33F3NO4/c32-31(33,34)39-27-15-13-23(14-16-27)8-7-19-35-20-17-24(18-21-35)28(22-35)38-29(36)30(37,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,24,28,37H,7-8,17-22H2/q+1
• InChIKey: DUUCBMCTCKTDOL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 155542840) is [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(OC1C[N+]2(CCCc3ccc(OC(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is DUUCBMCTCKTDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3NO4/c32-31(33,34)39-27-15-13-23(14-16-27)8-7-19-35-20-17-24(18-21-35)28(22-35)38-29(36)30(37,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,24,28,37H,7-8,17-22H2/q+1.

What are the key properties of [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

[1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 540.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 155542840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).