About trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate (PubChem CID 132568446) has the molecular formula C24H15N4Na3O9S3
and a molecular weight of 668.57 g/mol. Its IUPAC name is trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate.
Molecular Properties
| Compound Name | trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate |
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| PubChem CID | 132568446 |
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| Molecular Formula | C24H15N4Na3O9S3 |
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| Molecular Weight | 668.57 g/mol |
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| Exact Mass | 667.97 |
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| IUPAC Name | trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate |
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| SMILES | Nc1ccc(/C=C/c2ccc(-n3nc4ccc5cc(S(=O)(=O)[O-])ccc5c4n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+] |
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| InChI | InChI=1S/C24H18N4O9S3.3Na/c25-17-6-3-14(22(12-17)39(32,33)34)1-2-15-4-7-18(13-23(15)40(35,36)37)28-26-21-10-5-16-11-19(38(29,30)31)8-9-20(16)24(21)27-28;;;/h1-13H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b2-1+;;; |
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| InChIKey | BIGPFSOFXDWLEO-YOTINIEPSA-K |
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| XLogP | -6.95 |
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| TPSA | 228.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.57 |
| LogP ≤ 5 | -6.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
The IUPAC name of trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate (CID 132568446) is trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate.
What is the SMILES notation for trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
The canonical SMILES for trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate is Nc1ccc(/C=C/c2ccc(-n3nc4ccc5cc(S(=O)(=O)[O-])ccc5c4n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
The InChIKey is BIGPFSOFXDWLEO-YOTINIEPSA-K. The full InChI is InChI=1S/C24H18N4O9S3.3Na/c25-17-6-3-14(22(12-17)39(32,33)34)1-2-15-4-7-18(13-23(15)40(35,36)37)28-26-21-10-5-16-11-19(38(29,30)31)8-9-20(16)24(21)27-28;;;/h1-13H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b2-1+;;;.
What are the key properties of trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?
trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate has a molecular weight of 668.57 g/mol, XLogP of -6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate is sourced from PubChem (CID 132568446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).