About 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate
2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate (PubChem CID 165365248) has the molecular formula C25H17N7O11S3
and a molecular weight of 687.65 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate.
Molecular Properties
| Compound Name | 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate |
|---|
| PubChem CID | 165365248 |
|---|
| Molecular Formula | C25H17N7O11S3 |
|---|
| Molecular Weight | 687.65 g/mol |
|---|
| Exact Mass | 687.01 |
|---|
| IUPAC Name | 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate |
|---|
| SMILES | O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)[O-])cc1 |
|---|
| InChI | InChI=1S/C25H17N7O11S3/c33-32(34)19-10-8-18(9-11-19)30-28-25(21-3-1-2-4-23(21)45(38,39)40)29-31(30)22-14-7-17(15-24(22)46(41,42)43)27-26-16-5-12-20(13-6-16)44(35,36)37/h1-15H,(H2-,35,36,37,38,39,40,41,42,43)/b27-26+ |
|---|
| InChIKey | INLOZMOKICGJHW-CYYJNZCTSA-N |
|---|
| XLogP | 2.93 |
|---|
| TPSA | 268.39 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 14 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 687.65 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
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 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]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 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
The IUPAC name of 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate (CID 165365248) is 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
The InChIKey is INLOZMOKICGJHW-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H17N7O11S3/c33-32(34)19-10-8-18(9-11-19)30-28-25(21-3-1-2-4-23(21)45(38,39)40)29-31(30)22-14-7-17(15-24(22)46(41,42)43)27-26-16-5-12-20(13-6-16)44(35,36)37/h1-15H,(H2-,35,36,37,38,39,40,41,42,43)/b27-26+.
What are the key properties of 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate has a molecular weight of 687.65 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-5-(2-sulfophenyl)tetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 165365248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).