Basic information
- CAS
84682-07-5- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1- InChIKey
OLVWUHJTNDWHFJ-UHFFFAOYSA-N- Molecular formula
- C32H26N8O14S4
- Average molar mass
- 874.9 g/mol
- Monoisotopic mass
- 874.04513223
Names & identifiers
- Preferred name
- 4,4'-Bis((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl)azo)(1,1'-biphenyl)-2,2'-disulphonic acid
- IUPAC
- 5-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
- English name
- 4,4'-bis[[4,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl]azo][1,1'-biphenyl]-2,2'-disulphonic acid
- Molecular formula
- C32H26N8O14S4
- Molecular weight
- 874.86
Names & synonyms
EINECS 283-567-984682-07-54,4'-Bis((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl)azo)(1,1'-biphenyl)-2,2'-disulphonic acidOLVWUHJTNDWHFJ-UHFFFAOYSA-NNS000600504,4'-Bis[[[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol]-4-yl]azo][1,1'-biphenyl]-2,2'-disulfonic acid4,4'-bis[[4,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl]azo][1,1'-biphenyl]-2,2'-disulphonic acid
Database identifiers
- CAS
84682-07-5- PubChem CID
- 166352
- EC Number
- 283-567-9
- Nikkaji
- J333.103B
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 366 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 11
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 2,010
Physicochemical properties
- Density
- 1.795 · 1.795±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.246 · -0.246±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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