About sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid
sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid (PubChem CID 54608204) has the molecular formula C24H19N3NaO11S3+
and a molecular weight of 644.62 g/mol. Its IUPAC name is sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid.
Molecular Properties
| Compound Name | sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid |
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| PubChem CID | 54608204 |
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| Molecular Formula | C24H19N3NaO11S3+ |
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| Molecular Weight | 644.62 g/mol |
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| Exact Mass | 644.01 |
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| IUPAC Name | sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid |
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| SMILES | Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+] |
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| InChI | InChI=1S/C24H19N3O11S3.Na/c25-15-7-5-13(19(10-15)39(30,31)32)3-4-14-6-8-16(11-20(14)40(33,34)35)27-24(29)18-12-21(41(36,37)38)17-2-1-9-26-22(17)23(18)28;/h1-12,28H,25H2,(H,27,29)(H,30,31,32)(H,33,34,35)(H,36,37,38);/q;+1/b4-3+; |
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| InChIKey | AINNNYBYRPJYGN-BJILWQEISA-N |
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| XLogP | -0.31 |
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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 | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.62 |
| LogP ≤ 5 | -0.31 |
| 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 sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
The IUPAC name of sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid (CID 54608204) is sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid.
What is the SMILES notation for sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
The canonical SMILES for sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid is Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
The InChIKey is AINNNYBYRPJYGN-BJILWQEISA-N. The full InChI is InChI=1S/C24H19N3O11S3.Na/c25-15-7-5-13(19(10-15)39(30,31)32)3-4-14-6-8-16(11-20(14)40(33,34)35)27-24(29)18-12-21(41(36,37)38)17-2-1-9-26-22(17)23(18)28;/h1-12,28H,25H2,(H,27,29)(H,30,31,32)(H,33,34,35)(H,36,37,38);/q;+1/b4-3+;.
What are the key properties of sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid has a molecular weight of 644.62 g/mol, XLogP of -0.31, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid is sourced from PubChem (CID 54608204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).