About dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 59944696) has the molecular formula C21H20K2N6O6S2
and a molecular weight of 594.76 g/mol. Its IUPAC name is dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.
Molecular Properties
| Compound Name | dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate |
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| PubChem CID | 59944696 |
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| Molecular Formula | C21H20K2N6O6S2 |
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| Molecular Weight | 594.76 g/mol |
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| Exact Mass | 594.02 |
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| IUPAC Name | dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate |
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| SMILES | CCN(C)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])ccc2SOO[O-])c(C)c1.[K+].[K+] |
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| InChI | InChI=1S/C21H22N6O6S2.2K/c1-5-26(4)15-6-8-18(13(2)10-15)23-24-21-17(12-22)14(3)25-27(21)19-11-16(35(29,30)31)7-9-20(19)34-33-32-28;;/h6-11,28H,5H2,1-4H3,(H,29,30,31);;/q;2*+1/p-2/b24-23+;; |
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| InChIKey | ITCLEMJTAPFPRM-KPOOZVEVSA-L |
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| XLogP | -2.62 |
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| TPSA | 168.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.76 |
| LogP ≤ 5 | -2.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 59944696) is dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is CCN(C)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])ccc2SOO[O-])c(C)c1.[K+].[K+].
What is the InChIKey of dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is ITCLEMJTAPFPRM-KPOOZVEVSA-L. The full InChI is InChI=1S/C21H22N6O6S2.2K/c1-5-26(4)15-6-8-18(13(2)10-15)23-24-21-17(12-22)14(3)25-27(21)19-11-16(35(29,30)31)7-9-20(19)34-33-32-28;;/h6-11,28H,5H2,1-4H3,(H,29,30,31);;/q;2*+1/p-2/b24-23+;;.
What are the key properties of dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 594.76 g/mol, XLogP of -2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 59944696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).