About 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate (PubChem CID 134164447) has the molecular formula C26H19N7O5S
and a molecular weight of 541.55 g/mol. Its IUPAC name is 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate.
Molecular Properties
| Compound Name | 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate |
|---|
| PubChem CID | 134164447 |
|---|
| Molecular Formula | C26H19N7O5S |
|---|
| Molecular Weight | 541.55 g/mol |
|---|
| Exact Mass | 541.12 |
|---|
| IUPAC Name | 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate |
|---|
| SMILES | Cc1ccc(/N=N/c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)[O-])c2)cc1 |
|---|
| InChI | InChI=1S/C26H19N7O5S/c1-18-7-9-20(10-8-18)27-28-21-11-16-24(25(17-21)39(36,37)38)32-30-26(19-5-3-2-4-6-19)29-31(32)22-12-14-23(15-13-22)33(34)35/h2-17H,1H3/b28-27+ |
|---|
| InChIKey | HHNBNPVHHIGVKE-BYYHNAKLSA-N |
|---|
| XLogP | 4.75 |
|---|
| TPSA | 159.65 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 541.55 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate 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 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?
The IUPAC name of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate (CID 134164447) is 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate.
What is the SMILES notation for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?
The canonical SMILES for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate is Cc1ccc(/N=N/c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)[O-])c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?
The InChIKey is HHNBNPVHHIGVKE-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H19N7O5S/c1-18-7-9-20(10-8-18)27-28-21-11-16-24(25(17-21)39(36,37)38)32-30-26(19-5-3-2-4-6-19)29-31(32)22-12-14-23(15-13-22)33(34)35/h2-17H,1H3/b28-27+.
What are the key properties of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate has a molecular weight of 541.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate is sourced from PubChem (CID 134164447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).