[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate

C32H35F3N2O5 — CID 10210443

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate (PubChem CID 10210443) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate
• PubChem CID: 10210443
• Molecular Formula: C32H35F3N2O5
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.25
• IUPAC Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate
• SMILES: O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(CCc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H35N2O3.C2HF3O2/c33-30(31(27-12-6-2-7-13-27)19-16-25-10-4-1-5-11-25)35-29-24-32(20-17-26(29)18-21-32)22-23-34-28-14-8-3-9-15-28;3-2(4,5)1(6)7/h1-15,26,29H,16-24H2;(H,6,7)/q+1;/p-1/t26?,29-,32?;/m0./s1
• InChIKey: PAZJAFKVOUZUPG-RARKWRLQSA-M
• XLogP: 4.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate (CID 10210443) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(CCc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate?

The InChIKey is PAZJAFKVOUZUPG-RARKWRLQSA-M. The full InChI is InChI=1S/C30H35N2O3.C2HF3O2/c33-30(31(27-12-6-2-7-13-27)19-16-25-10-4-1-5-11-25)35-29-24-32(20-17-26(29)18-21-32)22-23-34-28-14-8-3-9-15-28;3-2(4,5)1(6)7/h1-15,26,29H,16-24H2;(H,6,7)/q+1;/p-1/t26?,29-,32?;/m0./s1.

What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate?

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate has a molecular weight of 584.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10210443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).