[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide

C63H70BrF3N2O10 — CID 142151289

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide (PubChem CID 142151289) has the molecular formula C63H70BrF3N2O10 and a molecular weight of 1152.15 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide.

Molecular Properties

• Compound Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide
• PubChem CID: 142151289
• Molecular Formula: C63H70BrF3N2O10
• Molecular Weight: 1152.15 g/mol
• Exact Mass: 1150.42
• IUPAC Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide
• SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(Cc1ccccc1)c1ccccc1.O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(Cc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.[Br-]
• InChI: InChI=1S/C31H36NO4.C30H34NO4.C2HF3O2.BrH/c33-30(31(34,27-13-6-2-7-14-27)23-25-11-4-1-5-12-25)36-29-24-32(20-17-26(29)18-21-32)19-10-22-35-28-15-8-3-9-16-28;32-29(30(33,26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)35-28-23-31(18-16-25(28)17-19-31)20-21-34-27-14-8-3-9-15-27;3-2(4,5)1(6)7;/h1-9,11-16,26,29,34H,10,17-24H2;1-15,25,28,33H,16-23H2;(H,6,7);1H/q2*+1;;/p-2/t26?,29-,31?,32?;25?,28-,30?,31?;;/m00../s1
• InChIKey: FGOSTWKJUXLENA-NNKWNJFHSA-L
• XLogP: 5.39
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.15
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide?

The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide (CID 142151289) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide.

What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide?

The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide is O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(Cc1ccccc1)c1ccccc1.O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(Cc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.[Br-].

What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide?

The InChIKey is FGOSTWKJUXLENA-NNKWNJFHSA-L. The full InChI is InChI=1S/C31H36NO4.C30H34NO4.C2HF3O2.BrH/c33-30(31(34,27-13-6-2-7-14-27)23-25-11-4-1-5-12-25)36-29-24-32(20-17-26(29)18-21-32)19-10-22-35-28-15-8-3-9-16-28;32-29(30(33,26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)35-28-23-31(18-16-25(28)17-19-31)20-21-34-27-14-8-3-9-15-27;3-2(4,5)1(6)7;/h1-9,11-16,26,29,34H,10,17-24H2;1-15,25,28,33H,16-23H2;(H,6,7);1H/q2*+1;;/p-2/t26?,29-,31?,32?;25?,28-,30?,31?;;/m00../s1.

What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide?

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide has a molecular weight of 1152.15 g/mol, XLogP of 5.39, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide is sourced from PubChem (CID 142151289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).