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

C28H30BrNO3 — CID 155568227

IUPAC(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESO=C(OC1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H30NO3.BrH/c30-27(28(31,24-12-6-2-7-13-24)25-14-8-3-9-15-25)32-26-21-29(18-16-23(26)17-19-29)20-22-10-4-1-5-11-22;/h1-15,23,26,31H,16-21H2;1H/q+1;/p-1
InChIKeyJVTWBKOVWVTLGH-UHFFFAOYSA-M
MW508.46 g/mol
LogP1.28
Rot. Bonds6

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

(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 155568227) has the molecular formula C28H30BrNO3 and a molecular weight of 508.46 g/mol. Its IUPAC name is (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID155568227
Molecular FormulaC28H30BrNO3
Molecular Weight508.46 g/mol
Exact Mass507.14
IUPAC Name(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESO=C(OC1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H30NO3.BrH/c30-27(28(31,24-12-6-2-7-13-24)25-14-8-3-9-15-25)32-26-21-29(18-16-23(26)17-19-29)20-22-10-4-1-5-11-22;/h1-15,23,26,31H,16-21H2;1H/q+1;/p-1
InChIKeyJVTWBKOVWVTLGH-UHFFFAOYSA-M
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (CID 155568227) is (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is O=C(OC1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is JVTWBKOVWVTLGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30NO3.BrH/c30-27(28(31,24-12-6-2-7-13-24)25-14-8-3-9-15-25)32-26-21-29(18-16-23(26)17-19-29)20-22-10-4-1-5-11-22;/h1-15,23,26,31H,16-21H2;1H/q+1;/p-1.
What are the key properties of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 508.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 155568227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).