dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate

C21H19K2N7O7S2 — CID 59944756

IUPACdipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCC(=O)Nc1cc(N(C)C)ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(SOO[O-])cc(S(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C21H21N7O7S2.2K/c1-12-18(11-22)21(25-24-19-6-5-14(27(3)4)9-20(19)23-13(2)29)28(26-12)15-7-16(36-35-34-30)10-17(8-15)37(31,32)33;;/h5-10,30H,1-4H3,(H,23,29)(H,31,32,33);;/q;2*+1/p-2/b25-24+;;
InChIKeyZZWTUHGJXJJZLG-JQCJJEDZSA-L
MW623.76 g/mol
LogP-3.37
Rot. Bonds9

About dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate

dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 59944756) has the molecular formula C21H19K2N7O7S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Namedipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate
PubChem CID59944756
Molecular FormulaC21H19K2N7O7S2
Molecular Weight623.76 g/mol
Exact Mass623.01
IUPAC Namedipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCC(=O)Nc1cc(N(C)C)ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(SOO[O-])cc(S(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C21H21N7O7S2.2K/c1-12-18(11-22)21(25-24-19-6-5-14(27(3)4)9-20(19)23-13(2)29)28(26-12)15-7-16(36-35-34-30)10-17(8-15)37(31,32)33;;/h5-10,30H,1-4H3,(H,23,29)(H,31,32,33);;/q;2*+1/p-2/b25-24+;;
InChIKeyZZWTUHGJXJJZLG-JQCJJEDZSA-L
XLogP-3.37
TPSA197.39 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 5-3.37
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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Related Compounds

3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59944695
pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate
CID 21351173
N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide
CID 23385960
N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide
CID 23385977
sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate
CID 59944720
tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
CID 59911781
trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate
CID 21351151
4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(4-sulfobutyl)anilino]butanoic acid
CID 59911785
tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate
CID 21351211
dodecyl 2-[3-acetamido-4-[[4-cyano-1-(2,4-dicyano-5-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-N-(2-dodecoxy-2-oxoethyl)anilino]acetate
CID 21052362
N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide
CID 23385967
N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide
CID 59936221

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate (CID 59944756) is dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate is CC(=O)Nc1cc(N(C)C)ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(SOO[O-])cc(S(=O)(=O)[O-])c1.[K+].[K+].
What is the InChIKey of dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is ZZWTUHGJXJJZLG-JQCJJEDZSA-L. The full InChI is InChI=1S/C21H21N7O7S2.2K/c1-12-18(11-22)21(25-24-19-6-5-14(27(3)4)9-20(19)23-13(2)29)28(26-12)15-7-16(36-35-34-30)10-17(8-15)37(31,32)33;;/h5-10,30H,1-4H3,(H,23,29)(H,31,32,33);;/q;2*+1/p-2/b25-24+;;.
What are the key properties of dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate?
dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 623.76 g/mol, XLogP of -3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[5-[[2-acetamido-4-(dimethylamino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-5-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 59944756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).