About sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+)
sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+) (PubChem CID 156619721) has the molecular formula C18H20FeN2NaO6+4
and a molecular weight of 439.20 g/mol. Its IUPAC name is sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+).
Molecular Properties
| Compound Name | sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+) |
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| PubChem CID | 156619721 |
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| Molecular Formula | C18H20FeN2NaO6+4 |
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| Molecular Weight | 439.20 g/mol |
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| Exact Mass | 439.05 |
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| IUPAC Name | sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+) |
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| SMILES | O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O.[Fe+3].[Na+] |
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| InChI | InChI=1S/C18H20N2O6.Fe.Na/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22;;/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26);;/q;+3;+1 |
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| InChIKey | IRGUSVDPOFXRQF-UHFFFAOYSA-N |
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| XLogP | -1.77 |
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| TPSA | 139.12 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 439.20 |
| LogP ≤ 5 | -1.77 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+)?
The IUPAC name of sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+) (CID 156619721) is sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+).
What is the SMILES notation for sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+)?
The canonical SMILES for sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+) is O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O.[Fe+3].[Na+].
What is the InChIKey of sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+)?
The InChIKey is IRGUSVDPOFXRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6.Fe.Na/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22;;/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26);;/q;+3;+1.
What are the key properties of sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+)?
sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+) has a molecular weight of 439.20 g/mol, XLogP of -1.77, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+) is sourced from PubChem (CID 156619721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).