About [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
[1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 155553222) has the molecular formula C31H36BrNO4
and a molecular weight of 566.54 g/mol. Its IUPAC name is [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
Molecular Properties
| Compound Name | [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide |
|---|
| PubChem CID | 155553222 |
|---|
| Molecular Formula | C31H36BrNO4 |
|---|
| Molecular Weight | 566.54 g/mol |
|---|
| Exact Mass | 565.18 |
|---|
| IUPAC Name | [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide |
|---|
| SMILES | COc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-] |
|---|
| InChI | InChI=1S/C31H36NO4.BrH/c1-35-28-16-14-24(15-17-28)9-8-20-32-21-18-25(19-22-32)29(23-32)36-30(33)31(34,26-10-4-2-5-11-26)27-12-6-3-7-13-27;/h2-7,10-17,25,29,34H,8-9,18-23H2,1H3;1H/q+1;/p-1 |
|---|
| InChIKey | TUKABHYBAAHQKR-UHFFFAOYSA-M |
|---|
| XLogP | 1.72 |
|---|
| TPSA | 55.76 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 566.54 |
| LogP ≤ 5 | 1.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [1-[3-(4-methoxyphenyl)propyl]-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-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 155553222) is [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is COc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-].
What is the InChIKey of [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is TUKABHYBAAHQKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36NO4.BrH/c1-35-28-16-14-24(15-17-28)9-8-20-32-21-18-25(19-22-32)29(23-32)36-30(33)31(34,26-10-4-2-5-11-26)27-12-6-3-7-13-27;/h2-7,10-17,25,29,34H,8-9,18-23H2,1H3;1H/q+1;/p-1.
What are the key properties of [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
[1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 566.54 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-methoxyphenyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 155553222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).