4-((2-Bromoacryloyl)amino)-2-((5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)azo)benzenesulphonic acid
Basic information
- CAS
93940-66-0- Standard SMILES
C=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(N=Nc2c(C)c(C(N)=O)c(O)n(CC)c2=O)c1- InChIKey
LOEPWXQQUUFWMX-UHFFFAOYSA-N- Molecular formula
- C18H18BrN5O7S
- Average molar mass
- 528.3 g/mol
- Monoisotopic mass
- 527.01103
Names & identifiers
- Preferred name
- 4-((2-Bromoacryloyl)amino)-2-((5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)azo)benzenesulphonic acid
- IUPAC
- 4-(2-bromoprop-2-enoylamino)-2-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzenesulfonic acid
- English name
- 4-[(2-bromoacryloyl)amino]-2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]benzenesulphonic acid
- Molecular formula
- C18H18BrN5O7S
- Molecular weight
- 528.33
Names & synonyms
93940-66-0EINECS 300-464-74-((2-Bromoacryloyl)amino)-2-((5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)azo)benzenesulphonic acidHEEWOJFRIFOADR-UHFFFAOYSA-NLOEPWXQQUUFWMX-UHFFFAOYSA-NDTXSID301100331NS000920762-[2-[5-(Aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-4-[(2-bromo-1-oxo-2-propen-1-yl)amino]benzenesulfonic acid4-[(2-bromoacryloyl)amino]-2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]benzenesulphonic acid2-[[[5-(Aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxopyridin]-3-yl]azo]-4-[(2-bromo-1-oxo-2-propenyl)amino]benzenesulfonic acidBenzenesulfonic acid, 2-[2-[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-4-[(2-bromo-1-oxo-2-propen-1-yl)amino]-
Database identifiers
- CAS
93940-66-0- PubChem CID
- 3017705
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Density
- 1.74 · 1.74±0.1 g/cm3(Predicted)
- pka
- -0.83 · -0.83±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…