tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

C31H20Cl2K3N7O10S3 — CID 18335389

IUPACtripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCCN(c1ccccc1)c1ccc(/N=N/c2c(C#N)cnn2-c2c(Cl)cc(SOO[O-])cc2Cl)c(NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1.[K+].[K+].[K+]
InChIInChI=1S/C31H23Cl2N7O10S3.3K/c1-2-39(20-6-4-3-5-7-20)21-8-9-27(28(12-21)36-31(41)18-10-22(51-49-47-42)13-24(11-18)53(44,45)46)37-38-30-19(16-34)17-35-40(30)29-25(32)14-23(15-26(29)33)52-50-48-43;;;/h3-15,17,42-43H,2H2,1H3,(H,36,41)(H,44,45,46);;;/q;3*+1/p-3/b38-37+;;;
InChIKeyLUSQWCFZVSSZDO-CKWCPUEPSA-K
MW934.94 g/mol
LogP-2.75
Rot. Bonds15

About tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 18335389) has the molecular formula C31H20Cl2K3N7O10S3 and a molecular weight of 934.94 g/mol. Its IUPAC name is tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Nametripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
PubChem CID18335389
Molecular FormulaC31H20Cl2K3N7O10S3
Molecular Weight934.94 g/mol
Exact Mass932.87
IUPAC Nametripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCCN(c1ccccc1)c1ccc(/N=N/c2c(C#N)cnn2-c2c(Cl)cc(SOO[O-])cc2Cl)c(NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1.[K+].[K+].[K+]
InChIInChI=1S/C31H23Cl2N7O10S3.3K/c1-2-39(20-6-4-3-5-7-20)21-8-9-27(28(12-21)36-31(41)18-10-22(51-49-47-42)13-24(11-18)53(44,45)46)37-38-30-19(16-34)17-35-40(30)29-25(32)14-23(15-26(29)33)52-50-48-43;;;/h3-15,17,42-43H,2H2,1H3,(H,36,41)(H,44,45,46);;;/q;3*+1/p-3/b38-37+;;;
InChIKeyLUSQWCFZVSSZDO-CKWCPUEPSA-K
XLogP-2.75
TPSA238.91 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.94
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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'}

Analyze tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (CID 18335389) is tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is CCN(c1ccccc1)c1ccc(/N=N/c2c(C#N)cnn2-c2c(Cl)cc(SOO[O-])cc2Cl)c(NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is LUSQWCFZVSSZDO-CKWCPUEPSA-K. The full InChI is InChI=1S/C31H23Cl2N7O10S3.3K/c1-2-39(20-6-4-3-5-7-20)21-8-9-27(28(12-21)36-31(41)18-10-22(51-49-47-42)13-24(11-18)53(44,45)46)37-38-30-19(16-34)17-35-40(30)29-25(32)14-23(15-26(29)33)52-50-48-43;;;/h3-15,17,42-43H,2H2,1H3,(H,36,41)(H,44,45,46);;;/q;3*+1/p-3/b38-37+;;;.
What are the key properties of tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 934.94 g/mol, XLogP of -2.75, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;3-[[2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-5-(N-ethylanilino)phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 18335389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).