About [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 67310760) has the molecular formula C31H39BrN2O3
and a molecular weight of 567.57 g/mol. Its IUPAC name is [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
Molecular Properties
| Compound Name | [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
|---|
| PubChem CID | 67310760 |
|---|
| Molecular Formula | C31H39BrN2O3 |
|---|
| Molecular Weight | 567.57 g/mol |
|---|
| Exact Mass | 566.21 |
|---|
| IUPAC Name | [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
|---|
| SMILES | N#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C2(c4ccccc4)CCCCCC2)C3)cc1.[Br-] |
|---|
| InChI | InChI=1S/C31H39N2O3.BrH/c32-23-25-11-13-28(14-12-25)35-22-8-19-33-20-15-26(16-21-33)29(24-33)36-30(34)31(17-6-1-2-7-18-31)27-9-4-3-5-10-27;/h3-5,9-14,26,29H,1-2,6-8,15-22,24H2;1H/q+1;/p-1 |
|---|
| InChIKey | CCOJOGIDLVWRJG-UHFFFAOYSA-M |
|---|
| XLogP | 2.78 |
|---|
| TPSA | 59.32 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 567.57 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-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 [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The IUPAC name of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 67310760) is [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
What is the SMILES notation for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The canonical SMILES for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is N#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C2(c4ccccc4)CCCCCC2)C3)cc1.[Br-].
What is the InChIKey of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The InChIKey is CCOJOGIDLVWRJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H39N2O3.BrH/c32-23-25-11-13-28(14-12-25)35-22-8-19-33-20-15-26(16-21-33)29(24-33)36-30(34)31(17-6-1-2-7-18-31)27-9-4-3-5-10-27;/h3-5,9-14,26,29H,1-2,6-8,15-22,24H2;1H/q+1;/p-1.
What are the key properties of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 567.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 67310760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).