Benzoic acid, 2-[2-[1-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, sodium salt (1:2)
Basic information
- CAS
68227-65-6- Standard SMILES
CC1=NN(c2ccc(C=Cc3ccc(N)cc3S(=O)(=O)O)c(S(=O)(=O)[O-])c2)C(=O)C1N=Nc1ccccc1C(=O)[O-].[Na+].[Na+]- InChIKey
WYUMVBKVYIOELZ-UHFFFAOYSA-L- Molecular formula
- C25H19N5Na2O9S2
- Average molar mass
- 643.6 g/mol
- Monoisotopic mass
- 643.04195811
Names & identifiers
- Preferred name
- Benzoic acid, 2-[2-[1-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, sodium salt (1:2)
- IUPAC
- disodium;2-[[1-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfonatophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoate
Names & synonyms
DTXSID00889958Benzoic acid, 2-[2-[1-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, sodium salt (1:2)RefChem:565476DTXCID80106811868227-65-6Benzoic acid, 2-[[1-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-, disodium saltDisodium 2-[(1-{4-[2-(4-amino-2-sulfophenyl)ethen-1-yl]-3-sulfonatophenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]benzoate
Database identifiers
- CAS
68227-65-6- PubChem CID
- 176339
- DTXSID
DTXSID00889958- EC Number
- 269-376-3
Properties
Computed structural properties
- Topological polar surface area
- 252 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,290
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-[2-[1-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, sodium salt (1:2): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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