About dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 59944694) has the molecular formula C22H22K2N8O7S2
and a molecular weight of 652.80 g/mol. Its IUPAC name is dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.
Molecular Properties
| Compound Name | dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate |
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| PubChem CID | 59944694 |
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| Molecular Formula | C22H22K2N8O7S2 |
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| Molecular Weight | 652.80 g/mol |
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| Exact Mass | 652.03 |
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| IUPAC Name | dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate |
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| SMILES | Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2SOO[O-])c(/N=N/c2ccc(N(C)C)cc2NC(=O)N(C)C)c1C#N.[K+].[K+] |
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| InChI | InChI=1S/C22H24N8O7S2.2K/c1-13-16(12-23)21(26-25-17-8-6-14(28(2)3)10-18(17)24-22(31)29(4)5)30(27-13)19-11-15(39(33,34)35)7-9-20(19)38-37-36-32;;/h6-11,32H,1-5H3,(H,24,31)(H,33,34,35);;/q;2*+1/p-2/b26-25+;; |
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| InChIKey | XFKSEJBFAPUINX-LHPVOXLHSA-L |
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| XLogP | -3.23 |
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| TPSA | 200.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 9 |
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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 | 652.80 |
| LogP ≤ 5 | -3.23 |
| H-Bond Donors ≤ 5 | 1 |
| 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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 59944694) is dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2SOO[O-])c(/N=N/c2ccc(N(C)C)cc2NC(=O)N(C)C)c1C#N.[K+].[K+].
What is the InChIKey of dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is XFKSEJBFAPUINX-LHPVOXLHSA-L. The full InChI is InChI=1S/C22H24N8O7S2.2K/c1-13-16(12-23)21(26-25-17-8-6-14(28(2)3)10-18(17)24-22(31)29(4)5)30(27-13)19-11-15(39(33,34)35)7-9-20(19)38-37-36-32;;/h6-11,32H,1-5H3,(H,24,31)(H,33,34,35);;/q;2*+1/p-2/b26-25+;;.
What are the key properties of dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 652.80 g/mol, XLogP of -3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 59944694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).