potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C20H22KN4NaO11S3+2 — CID 121232450

About potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 121232450) has the molecular formula C20H22KN4NaO11S3+2 and a molecular weight of 652.70 g/mol. Its IUPAC name is potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
• PubChem CID: 121232450
• Molecular Formula: C20H22KN4NaO11S3+2
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.00
• IUPAC Name: potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
• SMILES: COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C.[K+].[Na+]
• InChI: InChI=1S/C20H22N4O11S3.K.Na/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37(28,29)30;;/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/b22-21+
• InChIKey: ZHIOWXPPOBTFIF-ZPZFBZIMSA-N
• XLogP: -4.27
• TPSA: 218.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The IUPAC name of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 121232450) is potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

What is the SMILES notation for potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The canonical SMILES for potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C.[K+].[Na+].

What is the InChIKey of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The InChIKey is ZHIOWXPPOBTFIF-ZPZFBZIMSA-N. The full InChI is InChI=1S/C20H22N4O11S3.K.Na/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37(28,29)30;;/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/b22-21+;;.

What are the key properties of potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 652.70 g/mol, XLogP of -4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 121232450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).