Basic information
- CAS
72139-20-9- Standard SMILES
CNS(=O)(=O)c1ccc(N=NC2C(=O)N(c3ccc(C=Cc4ccc(NC(=O)C=CC(=O)Nc5ccc(N=Nc6ccc(O)c(C(=O)[O-])c6)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)N=C2C)c(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]- InChIKey
MOZDUOVISMVRIV-UHFFFAOYSA-J- Molecular formula
- C43H31N9Na4O16S3
- Average molar mass
- 1,117.9 g/mol
- Monoisotopic mass
- 1,117.0641666
Overview
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Names & identifiers
- Preferred name
- Tetrasodium 2-{[1-(4-{2-[4-(4-{4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]anilino}-4-oxobut-2-enamido)-2-sulfonatophenyl]ethenyl}-3-sulfonatophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}-5-(methylsulfamoyl)benzoate
- IUPAC
- tetrasodium;5-[[4-[[4-[4-[2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-oxobut-2-enoyl]amino]phenyl]diazenyl]-2-hydroxybenzoate
Names & synonyms
72139-20-9DTXSID101341159Tetrasodium 2-{[1-(4-{2-[4-(4-{4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]anilino}-4-oxobut-2-enamido)-2-sulfonatophenyl]ethenyl}-3-sulfonatophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}-5-(methylsulfamoyl)benzoateNS00062167
Database identifiers
- CAS
72139-20-9- PubChem CID
- 166226
- DTXSID
DTXSID101341159
Properties
Computed structural properties
- Topological polar surface area
- 427 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 13
- Heavy atoms
- 75
- Formal charge
- 0
- Complexity
- 2,440
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Benzoic acid, 2-[2-[1-[4-[2-[4-[[4-[[4-[2-(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]amino]-1,4-dioxo-2-buten-1-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-5-[(methylamino)sulfonyl]-, sodium salt (1:4): INACTIVE
Related reactions
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Compound notes
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