1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide

C21H25Br2NO3 — CID 142678879

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide
SMILESBr.O=C(OC1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H23NO3.2BrH/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;;/h1-10,16,19,24H,11-15H2;2*1H
InChIKeyCPAODXQKEHIFEM-UHFFFAOYSA-N
MW499.24 g/mol
LogP-1.28
Rot. Bonds4

About 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide

1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide (PubChem CID 142678879) has the molecular formula C21H25Br2NO3 and a molecular weight of 499.24 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide
PubChem CID142678879
Molecular FormulaC21H25Br2NO3
Molecular Weight499.24 g/mol
Exact Mass497.02
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide
SMILESBr.O=C(OC1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H23NO3.2BrH/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;;/h1-10,16,19,24H,11-15H2;2*1H
InChIKeyCPAODXQKEHIFEM-UHFFFAOYSA-N
XLogP-1.28
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.24
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
1-azoniabicyclo[2.2.2]octan-3-yl acetate
CID 78428589

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide (CID 142678879) is 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide is Br.O=C(OC1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide?
The InChIKey is CPAODXQKEHIFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.2BrH/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;;/h1-10,16,19,24H,11-15H2;2*1H.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide?
1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide has a molecular weight of 499.24 g/mol, XLogP of -1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide is sourced from PubChem (CID 142678879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).