Basic information
- CAS
73324-03-5- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2C)C(=O)C1N=Nc1ccc(Cc2cccc(N=Nc3c(C)nn(-c4ccc(S(=O)(=O)[O-])cc4C)c3[O-])c2[O-])cc1.[Cu+2].[Na+].[Na+]- InChIKey
PQULSEJFZXKQDN-UHFFFAOYSA-J- Molecular formula
- C35H28CuN8O9S2.2Na
- Average molar mass
- 878.3 g/mol
- Monoisotopic mass
- 877.051203
Names & identifiers
- Preferred name
- Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-kappaO)-1H-pyrazol-4-yl]diazenyl-kappaN1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2)
- IUPAC
- copper;disodium;3-methyl-4-[3-methyl-4-[[4-[[3-[[3-methyl-1-(2-methyl-4-sulfonatophenyl)-5-oxidopyrazol-4-yl]diazenyl]-2-oxidophenyl]methyl]phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
Names & synonyms
Cuprate(2-), (4-(4,5-dihydro-4-((4-((4-((4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)azo)-3-hydroxyphenyl)methyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-5-methylbenzenesulfonato(4-))-, disodiumCuprate(2-), (4-(4,5-dihydro-4-(2-(4-((3-(2-(4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-kappaO)-1H-pyrazol-4-yl)diazenyl-kappaN1)-2-hydroxyphenyl)methyl)phenyl)diazenyl)-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methylbenzenesulfonato(4-))-, sodium (1:2)Cuprate(2-), [4-[4,5-dihydro-4-[[4-[[4-[[4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-3-hydroxyphenyl]methyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-5-methylbenzenesulfonato(4-)]-, disodiumDTXSID401341310Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-kappaO)-1H-pyrazol-4-yl]diazenyl-kappaN1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2)Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-.kappa.O)-1H-pyrazol-4-yl]diazenyl-.kappa.N1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2)
Properties
Computed structural properties
- Topological polar surface area
- 277 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,620
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 InformationChemical: Cuprate(2-), [4-[4,5-dihydro-4-[[4-[[4-[[4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-3-hydroxyphenyl]methyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-5-methylbenzenesulfonato(4-)]-, disodium
Other Safety Information
IMAP assessments - Cuprate(2-), [4-[4,5-dihydro-4-[[4-[[4-[[4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-3-hydroxyphenyl]methyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-5-methylbenzenesulfonato(4-)]-, disodium: Human health tier I assessment
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-.kappa.O)-1H-pyrazol-4-yl]diazenyl-.kappa.N1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2): INACTIVE
Related reactions
0 records
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Compound notes
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