Basic information
- CAS
92170-50-8- Standard SMILES
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1.N.N.O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]- InChIKey
CIVQWMDPFMYJMJ-NIQFWWHLSA-K- Molecular formula
- C53H51N8Na3O18S5
- Average molar mass
- 1,317.3 g/mol
- Monoisotopic mass
- 1,316.1617955
Names & identifiers
- Preferred name
- Trisodium;azane;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
- IUPAC
- trisodium;azane;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
- English name
- aquashade
- Molecular formula
- C37H35N2O9S3.C16H9N4O9S2.3Na.HO.2H4N
- Molecular weight
- 1335.34
Names & synonyms
92170-50-8EPA Pesticide Chemical Code 110303Trisodium;azane;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylateSCHEMBL5934026Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methylamino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, hydroxide, inner salt, diammonium salt, mixt. 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid trisodium saltBenzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, diammonium salt, mixt. with 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazolBenzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, diammonium salt, mixt. with 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid trisodium salt
Properties
Computed structural properties
- Topological polar surface area
- 428 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 14
- Heavy atoms
- 87
- Formal charge
- 0
- Complexity
- 2,580
Physicochemical properties
- EPA Substance Registry System
- 4 · Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, diammonium salt, mixt. with 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazol (92170-50-8)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…