dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

C23H23ClK2N8O7S2 — CID 59944758

IUPACdipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCc1cc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])c(Cl)cc2SOO[O-])c(NC(=O)N(C)C)cc1N(C)C.[K+].[K+]
InChIInChI=1S/C23H25ClN8O7S2.2K/c1-12-7-17(16(9-18(12)30(3)4)26-23(33)31(5)6)27-28-22-14(11-25)13(2)29-32(22)19-10-21(41(35,36)37)15(24)8-20(19)40-39-38-34;;/h7-10,34H,1-6H3,(H,26,33)(H,35,36,37);;/q;2*+1/p-2/b28-27+;;
InChIKeyDXFRFRPMMSPALN-JZYARHMISA-L
MW701.27 g/mol
LogP-2.27
Rot. Bonds9

About dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 59944758) has the molecular formula C23H23ClK2N8O7S2 and a molecular weight of 701.27 g/mol. Its IUPAC name is dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Namedipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
PubChem CID59944758
Molecular FormulaC23H23ClK2N8O7S2
Molecular Weight701.27 g/mol
Exact Mass700.01
IUPAC Namedipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCc1cc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])c(Cl)cc2SOO[O-])c(NC(=O)N(C)C)cc1N(C)C.[K+].[K+]
InChIInChI=1S/C23H25ClN8O7S2.2K/c1-12-7-17(16(9-18(12)30(3)4)26-23(33)31(5)6)27-28-22-14(11-25)13(2)29-32(22)19-10-21(41(35,36)37)15(24)8-20(19)40-39-38-34;;/h7-10,34H,1-6H3,(H,26,33)(H,35,36,37);;/q;2*+1/p-2/b28-27+;;
InChIKeyDXFRFRPMMSPALN-JZYARHMISA-L
XLogP-2.27
TPSA200.63 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.27
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 59944758) is dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is Cc1cc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])c(Cl)cc2SOO[O-])c(NC(=O)N(C)C)cc1N(C)C.[K+].[K+].
What is the InChIKey of dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is DXFRFRPMMSPALN-JZYARHMISA-L. The full InChI is InChI=1S/C23H25ClN8O7S2.2K/c1-12-7-17(16(9-18(12)30(3)4)26-23(33)31(5)6)27-28-22-14(11-25)13(2)29-32(22)19-10-21(41(35,36)37)15(24)8-20(19)40-39-38-34;;/h7-10,34H,1-6H3,(H,26,33)(H,35,36,37);;/q;2*+1/p-2/b28-27+;;.
What are the key properties of dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 701.27 g/mol, XLogP of -2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-chloro-5-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)-5-methylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 59944758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).