About bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 139078937) has the molecular formula C38H28N2O10S4
and a molecular weight of 800.91 g/mol. Its IUPAC name is bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.
Molecular Properties
| Compound Name | bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium |
|---|
| PubChem CID | 139078937 |
|---|
| Molecular Formula | C38H28N2O10S4 |
|---|
| Molecular Weight | 800.91 g/mol |
|---|
| Exact Mass | 800.06 |
|---|
| IUPAC Name | bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium |
|---|
| SMILES | O=C(O)c1ccccc1SSc1ccccc1C(=O)O.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1 |
|---|
| InChI | InChI=1S/2C14H10O4S2.C10H8N2O2/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-8H,(H,15,16)(H,17,18);1-8H |
|---|
| InChIKey | WZWZENIQAZFLQG-UHFFFAOYSA-N |
|---|
| XLogP | 8.39 |
|---|
| TPSA | 203.08 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 800.91 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium 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 bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (CID 139078937) is bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is O=C(O)c1ccccc1SSc1ccccc1C(=O)O.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is WZWZENIQAZFLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10O4S2.C10H8N2O2/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-8H,(H,15,16)(H,17,18);1-8H.
What are the key properties of bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 800.91 g/mol, XLogP of 8.39, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2-carboxyphenyl)disulfanyl]benzoic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 139078937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).