dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate

C36H23K2N9O8S3 — CID 59294954

About dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate

dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate (PubChem CID 59294954) has the molecular formula C36H23K2N9O8S3 and a molecular weight of 884.03 g/mol. Its IUPAC name is dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate
• PubChem CID: 59294954
• Molecular Formula: C36H23K2N9O8S3
• Molecular Weight: 884.03 g/mol
• Exact Mass: 883.01
• IUPAC Name: dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate
• SMILES: Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)[O-])c1/N=N/c1c(C#N)c(-c2ccc(SOO[O-])cc2)nn1-c1nc2ccccc2s1.[K+].[K+]
• InChI: InChI=1S/C36H25N9O8S3.2K/c1-20-17-30(38-23-8-6-7-22(18-23)35(46)47)41-33(39-27-10-3-5-12-29(27)56(49,50)51)31(20)42-43-34-25(19-37)32(21-13-15-24(16-14-21)55-53-52-48)44-45(34)36-40-26-9-2-4-11-28(26)54-36;;/h2-18,48H,1H3,(H,46,47)(H2,38,39,41)(H,49,50,51);;/q;2*+1/p-2/b43-42+
• InChIKey: OAPSZCDSDDVOBH-YMXQHUAHSA-L
• XLogP: 1.47
• TPSA: 252.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.03
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate?

The IUPAC name of dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate (CID 59294954) is dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate.

What is the SMILES notation for dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate?

The canonical SMILES for dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate is Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)[O-])c1/N=N/c1c(C#N)c(-c2ccc(SOO[O-])cc2)nn1-c1nc2ccccc2s1.[K+].[K+].

What is the InChIKey of dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate?

The InChIKey is OAPSZCDSDDVOBH-YMXQHUAHSA-L. The full InChI is InChI=1S/C36H25N9O8S3.2K/c1-20-17-30(38-23-8-6-7-22(18-23)35(46)47)41-33(39-27-10-3-5-12-29(27)56(49,50)51)31(20)42-43-34-25(19-37)32(21-13-15-24(16-14-21)55-53-52-48)44-45(34)36-40-26-9-2-4-11-28(26)54-36;;/h2-18,48H,1H3,(H,46,47)(H2,38,39,41)(H,49,50,51);;/q;2*+1/p-2/b43-42+;;.

What are the key properties of dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate?

dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate has a molecular weight of 884.03 g/mol, XLogP of 1.47, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-(4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate is sourced from PubChem (CID 59294954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).