About 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate
2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate (PubChem CID 139060605) has the molecular formula C28H28N4O15S2
and a molecular weight of 724.68 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate.
Molecular Properties
| Compound Name | 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate |
|---|
| PubChem CID | 139060605 |
|---|
| Molecular Formula | C28H28N4O15S2 |
|---|
| Molecular Weight | 724.68 g/mol |
|---|
| Exact Mass | 724.10 |
|---|
| IUPAC Name | 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate |
|---|
| SMILES | O.O.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1ccc2[nH+]c(-c3[nH]c4ccccc4[nH+]3)[nH]c2c1 |
|---|
| InChI | InChI=1S/C14H10N4.2C7H6O6S.3H2O/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;/h1-8H,(H,15,16)(H,17,18);2*1-3,8H,(H,9,10)(H,11,12,13);3*1H2 |
|---|
| InChIKey | RVGCVYOTXJKDQR-UHFFFAOYSA-N |
|---|
| XLogP | -0.54 |
|---|
| TPSA | 383.82 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 724.68 |
| LogP ≤ 5 | -0.54 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate 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-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate (CID 139060605) is 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate is O.O.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1ccc2[nH+]c(-c3[nH]c4ccccc4[nH+]3)[nH]c2c1.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate?
The InChIKey is RVGCVYOTXJKDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4.2C7H6O6S.3H2O/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;/h1-8H,(H,15,16)(H,17,18);2*1-3,8H,(H,9,10)(H,11,12,13);3*1H2.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate?
2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate has a molecular weight of 724.68 g/mol, XLogP of -0.54, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-yl)-1H-benzimidazol-3-ium;bis(3-carboxy-4-hydroxybenzenesulfonate);trihydrate is sourced from PubChem (CID 139060605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).