About 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate
6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate (PubChem CID 59435188) has the molecular formula C28H30N3O11S2-
and a molecular weight of 648.69 g/mol. Its IUPAC name is 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate.
Molecular Properties
| Compound Name | 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate |
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| PubChem CID | 59435188 |
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| Molecular Formula | C28H30N3O11S2- |
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| Molecular Weight | 648.69 g/mol |
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| Exact Mass | 648.13 |
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| IUPAC Name | 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate |
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| SMILES | [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCOCCOCCOC)c3oc-2c1S(=O)(=O)[O-] |
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| InChI | InChI=1S/C28H31N3O11S2/c1-39-13-14-41-16-15-40-12-4-11-31-43(34,35)26-21(29)9-7-19-23(17-5-2-3-6-18(17)28(32)33)20-8-10-22(30)27(44(36,37)38)25(20)42-24(19)26/h2-3,5-10,30-31H,4,11-16,29H2,1H3,(H,32,33)(H,36,37,38)/p-1/b30-22+ |
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| InChIKey | XKQIZRJKPKDUON-JBASAIQMSA-M |
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| XLogP | 2.22 |
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| TPSA | 231.37 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.69 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate?
The IUPAC name of 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate (CID 59435188) is 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate.
What is the SMILES notation for 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate?
The canonical SMILES for 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate is [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCOCCOCCOC)c3oc-2c1S(=O)(=O)[O-].
What is the InChIKey of 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate?
The InChIKey is XKQIZRJKPKDUON-JBASAIQMSA-M. The full InChI is InChI=1S/C28H31N3O11S2/c1-39-13-14-41-16-15-40-12-4-11-31-43(34,35)26-21(29)9-7-19-23(17-5-2-3-6-18(17)28(32)33)20-8-10-22(30)27(44(36,37)38)25(20)42-24(19)26/h2-3,5-10,30-31H,4,11-16,29H2,1H3,(H,32,33)(H,36,37,38)/p-1/b30-22+.
What are the key properties of 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate?
6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate has a molecular weight of 648.69 g/mol, XLogP of 2.22, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate is sourced from PubChem (CID 59435188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).