About (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane
(2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane (PubChem CID 100945764) has the molecular formula C28H31BrNO+
and a molecular weight of 477.47 g/mol. Its IUPAC name is (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane.
Molecular Properties
| Compound Name | (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane |
|---|
| PubChem CID | 100945764 |
|---|
| Molecular Formula | C28H31BrNO+ |
|---|
| Molecular Weight | 477.47 g/mol |
|---|
| Exact Mass | 476.16 |
|---|
| IUPAC Name | (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane |
|---|
| SMILES | C=C[C@H]1C[N+]2(Cc3ccc(Br)cc3)CCC1C[C@H]2COCc1cccc2ccccc12 |
|---|
| InChI | InChI=1S/C28H31BrNO/c1-2-22-18-30(17-21-10-12-26(29)13-11-21)15-14-24(22)16-27(30)20-31-19-25-8-5-7-23-6-3-4-9-28(23)25/h2-13,22,24,27H,1,14-20H2/q+1/t22-,24?,27-,30?/m0/s1 |
|---|
| InChIKey | LZBYNGJZJFZUDF-XMTUVMFISA-N |
|---|
| XLogP | 6.73 |
|---|
| TPSA | 9.23 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 477.47 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane 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 (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane (CID 100945764) is (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane is C=C[C@H]1C[N+]2(Cc3ccc(Br)cc3)CCC1C[C@H]2COCc1cccc2ccccc12.
What is the InChIKey of (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane?
The InChIKey is LZBYNGJZJFZUDF-XMTUVMFISA-N. The full InChI is InChI=1S/C28H31BrNO/c1-2-22-18-30(17-21-10-12-26(29)13-11-21)15-14-24(22)16-27(30)20-31-19-25-8-5-7-23-6-3-4-9-28(23)25/h2-13,22,24,27H,1,14-20H2/q+1/t22-,24?,27-,30?/m0/s1.
What are the key properties of (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane?
(2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane has a molecular weight of 477.47 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(4-bromophenyl)methyl]-5-ethenyl-2-(naphthalen-1-ylmethoxymethyl)-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 100945764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).