About [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide (PubChem CID 11569907) has the molecular formula C29H30BrNO3
and a molecular weight of 520.47 g/mol. Its IUPAC name is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide.
Molecular Properties
| Compound Name | [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide |
|---|
| PubChem CID | 11569907 |
|---|
| Molecular Formula | C29H30BrNO3 |
|---|
| Molecular Weight | 520.47 g/mol |
|---|
| Exact Mass | 519.14 |
|---|
| IUPAC Name | [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide |
|---|
| SMILES | O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-] |
|---|
| InChI | InChI=1S/C29H30NO3.BrH/c31-29(28-23-10-4-6-12-25(23)32-26-13-7-5-11-24(26)28)33-27-20-30(18-15-22(27)16-19-30)17-14-21-8-2-1-3-9-21;/h1-13,22,27-28H,14-20H2;1H/q+1;/p-1/t22?,27-,30?;/m0./s1 |
|---|
| InChIKey | PGRIFQFOBQZFTR-BCGUBYTQSA-M |
|---|
| XLogP | 2.32 |
|---|
| TPSA | 35.53 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.47 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate 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 [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide?
The IUPAC name of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide (CID 11569907) is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide.
What is the SMILES notation for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide?
The canonical SMILES for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide is O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-].
What is the InChIKey of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide?
The InChIKey is PGRIFQFOBQZFTR-BCGUBYTQSA-M. The full InChI is InChI=1S/C29H30NO3.BrH/c31-29(28-23-10-4-6-12-25(23)32-26-13-7-5-11-24(26)28)33-27-20-30(18-15-22(27)16-19-30)17-14-21-8-2-1-3-9-21;/h1-13,22,27-28H,14-20H2;1H/q+1;/p-1/t22?,27-,30?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide?
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide has a molecular weight of 520.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide is sourced from PubChem (CID 11569907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).