[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C30H34BrNO4 — CID 56667295

IUPAC[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESO=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H34NO4.BrH/c32-29(30(33,25-11-4-1-5-12-25)26-13-6-2-7-14-26)35-28-23-31(20-17-24(28)18-21-31)19-10-22-34-27-15-8-3-9-16-27;/h1-9,11-16,24,28,33H,10,17-23H2;1H/q+1;/p-1
InChIKeySMCLERNDEYAHHL-UHFFFAOYSA-M
MW552.51 g/mol
LogP1.55
Rot. Bonds9

About [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 56667295) has the molecular formula C30H34BrNO4 and a molecular weight of 552.51 g/mol. Its IUPAC name is [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID56667295
Molecular FormulaC30H34BrNO4
Molecular Weight552.51 g/mol
Exact Mass551.17
IUPAC Name[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESO=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H34NO4.BrH/c32-29(30(33,25-11-4-1-5-12-25)26-13-6-2-7-14-26)35-28-23-31(20-17-24(28)18-21-31)19-10-22-34-27-15-8-3-9-16-27;/h1-9,11-16,24,28,33H,10,17-23H2;1H/q+1;/p-1
InChIKeySMCLERNDEYAHHL-UHFFFAOYSA-M
XLogP1.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 161284963
[1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158141087
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158399392
[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 134272436
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[(3R)-1-(4-anilino-4-oxobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497589
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide
CID 10280880
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68592405
[1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 155542840

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 56667295) is [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is SMCLERNDEYAHHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34NO4.BrH/c32-29(30(33,25-11-4-1-5-12-25)26-13-6-2-7-14-26)35-28-23-31(20-17-24(28)18-21-31)19-10-22-34-27-15-8-3-9-16-27;/h1-9,11-16,24,28,33H,10,17-23H2;1H/q+1;/p-1.
What are the key properties of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 552.51 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 56667295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).