About sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+)
sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+) (PubChem CID 135666551) has the molecular formula C18H8FeN6NaO13S2
and a molecular weight of 659.26 g/mol. Its IUPAC name is sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+).
Molecular Properties
| Compound Name | sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+) |
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| PubChem CID | 135666551 |
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| Molecular Formula | C18H8FeN6NaO13S2 |
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| Molecular Weight | 659.26 g/mol |
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| Exact Mass | 658.88 |
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| IUPAC Name | sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+) |
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| SMILES | O=[N+]([O-])c1ccc(/N=N/c2cc(/N=N/c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3[O-])c(O)cc2[O-])c(S(=O)(=O)[O-])c1.[Fe+3].[Na+] |
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| InChI | InChI=1S/C18H12N6O13S2.Fe.Na/c25-14-7-15(26)12(21-22-13-3-9(24(30)31)5-17(18(13)27)39(35,36)37)6-11(14)20-19-10-2-1-8(23(28)29)4-16(10)38(32,33)34;;/h1-7,25-27H,(H,32,33,34)(H,35,36,37);;/q;+3;+1/p-4/b20-19+,22-21+;; |
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| InChIKey | JJBNUDTUADTLBP-ALSNMHMJSA-J |
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| XLogP | -1.00 |
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| TPSA | 316.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 17 |
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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 | 659.26 |
| LogP ≤ 5 | -1.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+)?
The IUPAC name of sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+) (CID 135666551) is sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+).
What is the SMILES notation for sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+)?
The canonical SMILES for sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+) is O=[N+]([O-])c1ccc(/N=N/c2cc(/N=N/c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3[O-])c(O)cc2[O-])c(S(=O)(=O)[O-])c1.[Fe+3].[Na+].
What is the InChIKey of sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+)?
The InChIKey is JJBNUDTUADTLBP-ALSNMHMJSA-J. The full InChI is InChI=1S/C18H12N6O13S2.Fe.Na/c25-14-7-15(26)12(21-22-13-3-9(24(30)31)5-17(18(13)27)39(35,36)37)6-11(14)20-19-10-2-1-8(23(28)29)4-16(10)38(32,33)34;;/h1-7,25-27H,(H,32,33,34)(H,35,36,37);;/q;+3;+1/p-4/b20-19+,22-21+;;.
What are the key properties of sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+)?
sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+) has a molecular weight of 659.26 g/mol, XLogP of -1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[2-hydroxy-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate;iron(3+) is sourced from PubChem (CID 135666551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).