1H-Pyrazole-3-carboxylic acid, 1-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)-3-sulfophenyl)-4,5-dihydro-5-oxo-4-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-, 3-methyl ester, sodium salt
Basic information
- CAS
94157-78-5- Standard SMILES
COC(=O)C1=NN(c2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)c(S(=O)(=O)[O-])c2)C(=O)C1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]- InChIKey
CAYSUASNOLUUNY-SJTGQFOWSA-K- Molecular formula
- C33H23N6Na3O17S4
- Average molar mass
- 972.8 g/mol
- Monoisotopic mass
- 971.96956083
Names & identifiers
- Preferred name
- 1H-Pyrazole-3-carboxylic acid, 1-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)-3-sulfophenyl)-4,5-dihydro-5-oxo-4-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-, 3-methyl ester, sodium salt
- IUPAC
- trisodium;1-amino-4-[4-[3-methoxycarbonyl-5-oxo-4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-4H-pyrazol-1-yl]-2-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
- English name
- 1H-Pyrazole-3-carboxylic acid, 1-[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-3-sulfophenyl]-4,5-dihydro-5-oxo-4-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, 3-methyl ester, sodium salt
- Molecular formula
- C33H23N6Na3O17S4
- Molecular weight
- 972.79503
Names & synonyms
94157-78-5EINECS 303-045-71H-Pyrazole-3-carboxylic acid, 1-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)-3-sulfophenyl)-4,5-dihydro-5-oxo-4-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-, 3-methyl ester, sodium saltCAYSUASNOLUUNY-UHFFFAOYSA-K1H-Pyrazole-3-carboxylic acid, 1-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)-3-sulfophenyl)-4,5-dihydro-5-oxo-4-(2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-, 3-methyl ester, sodium salt (1:?)NS001206291-amino-4-[4-[3-methoxycarbonyl-5-oxo-4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-4H-pyrazol-1-yl]-2-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate1H-Pyrazole-3-carboxylic acid, 1-[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-3-sulfophenyl]-4,5-dihydro-5-oxo-4-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, 3-methyl ester, sodium salt1H-Pyrazole-3-carboxylic acid, 1-[4-[(4-amino-9,10-dihydro- 9,10-dioxo-3-sulfo-1-anthracenyl)amino]-3-sulfophenyl ]-4,5-dihydro-5-oxo-4-[[4-[[2-(sulfooxy)ethy l]sulfonyl]phenyl]azo]-, 3-methyl ester, sodium salt
Properties
Computed structural properties
- Topological polar surface area
- 404 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 11
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 2,170
Physicochemical properties
- EPA Substance Registry System
- 1 H-Pyrazole-3-carboxylic · 1H-Pyrazole-3-carboxylic acid, 1-[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-3-sulfophenyl]-4,5-dihydro-5-oxo-4-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, 3-methyl ester, sodium salt (94157-78-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Pyrazole-3-carboxylic acid, 1-[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-3-sulfophenyl]-4,5-dihydro-5-oxo-4-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, 3-methyl ester, sodium salt (1:?): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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