About 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 5468229) has the molecular formula C24H19N3O11S3
and a molecular weight of 621.63 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid |
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| PubChem CID | 5468229 |
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| Molecular Formula | C24H19N3O11S3 |
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| Molecular Weight | 621.63 g/mol |
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| Exact Mass | 621.02 |
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| IUPAC Name | 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid |
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| SMILES | Nc1ccc(/C=C/c2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 |
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| InChI | InChI=1S/C24H19N3O11S3/c25-15-5-3-13(20(11-15)40(33,34)35)1-2-14-4-6-16(12-21(14)41(36,37)38)27-39(31,32)19-9-10-26-22-17(19)7-8-18(23(22)28)24(29)30/h1-12,27-28H,25H2,(H,29,30)(H,33,34,35)(H,36,37,38)/b2-1+ |
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| InChIKey | BOXNQLAIPNGWEP-OWOJBTEDSA-N |
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| XLogP | 2.69 |
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| TPSA | 251.35 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.63 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
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 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid (CID 5468229) is 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid is Nc1ccc(/C=C/c2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is BOXNQLAIPNGWEP-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H19N3O11S3/c25-15-5-3-13(20(11-15)40(33,34)35)1-2-14-4-6-16(12-21(14)41(36,37)38)27-39(31,32)19-9-10-26-22-17(19)7-8-18(23(22)28)24(29)30/h1-12,27-28H,25H2,(H,29,30)(H,33,34,35)(H,36,37,38)/b2-1+.
What are the key properties of 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 621.63 g/mol, XLogP of 2.69, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 5468229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).