About 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid
7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid (PubChem CID 5468079) has the molecular formula C24H19N3O11S3
and a molecular weight of 621.63 g/mol. Its IUPAC name is 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid.
Molecular Properties
| Compound Name | 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid |
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| PubChem CID | 5468079 |
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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 | 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 |
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| InChI | InChI=1S/C24H19N3O11S3/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)/b4-3+ |
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| InChIKey | ACJSHDIRCSBINS-ONEGZZNKSA-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 | 7 |
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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 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
The IUPAC name of 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid (CID 5468079) is 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid.
What is the SMILES notation for 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
The canonical SMILES for 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.
What is the InChIKey of 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
The InChIKey is ACJSHDIRCSBINS-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H19N3O11S3/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)/b4-3+.
What are the key properties of 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid?
7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid has a molecular weight of 621.63 g/mol, XLogP of 2.69, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid is sourced from PubChem (CID 5468079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).