About potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 90476789) has the molecular formula C20H20KN4NaO11S3
and a molecular weight of 650.69 g/mol. Its IUPAC name is potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
Molecular Properties
| Compound Name | potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate |
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| PubChem CID | 90476789 |
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| Molecular Formula | C20H20KN4NaO11S3 |
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| Molecular Weight | 650.69 g/mol |
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| Exact Mass | 649.98 |
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| IUPAC Name | potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate |
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| SMILES | COc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])c(C)cc1/N=N/C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C.[K+].[Na+] |
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| InChI | InChI=1S/C20H22N4O11S3.K.Na/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37(28,29)30;;/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b22-21+;; |
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| InChIKey | ZHIOWXPPOBTFIF-ZPZFBZIMSA-L |
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| XLogP | -4.96 |
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| TPSA | 224.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.69 |
| LogP ≤ 5 | -4.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The IUPAC name of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (CID 90476789) is potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is COc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])c(C)cc1/N=N/C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C.[K+].[Na+].
What is the InChIKey of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The InChIKey is ZHIOWXPPOBTFIF-ZPZFBZIMSA-L. The full InChI is InChI=1S/C20H22N4O11S3.K.Na/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37(28,29)30;;/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b22-21+;;.
What are the key properties of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 650.69 g/mol, XLogP of -4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 90476789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).