Basic information
- CAS
12777-30-9- Standard SMILES
CC1=NN(c2c(C)cccc2Cl)C(=O)C1N=Nc1cc(NC(=O)c2ccc3nc(Cl)n[n+]([O-])c3c2)ccc1S(=O)(=O)[O-].[Na+]- InChIKey
BZQHBLAHMKJADO-UHFFFAOYSA-M- Molecular formula
- C25H17Cl2N8NaO6S
- Average molar mass
- 651.4 g/mol
- Monoisotopic mass
- 650.0266511
Overview
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Names & identifiers
- Preferred name
- sodium 2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-carbonyl)amino]benzenesulfonate
- IUPAC
- sodium 2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-carbonyl)amino]benzenesulfonate
Names & synonyms
12777-30-9DTXSID00884544sodium;2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-carbonyl)amino]benzenesulfonateSodium 2-{[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}-4-(3-chloro-1-oxo-1lambda~5~,2,4-benzotriazine-7-carboxamido)benzene-1-sulfonate
Database identifiers
- CAS
12777-30-9- PubChem CID
- 21123743
- DTXSID
DTXSID00884544
Properties
Computed structural properties
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,190
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 2-[2-[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-[[(3-chloro-1-oxido-1,2,4-benzotriazin-7-yl)carbonyl]amino]-, sodium salt (1:1): ACTIVE
Related reactions
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Compound notes
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