基本情報
- CAS
92170-50-8- 標準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- 分子式
- C53H51N8Na3O18S5
- 平均分子量
- 1,317.3 g/mol
- 単同位体質量
- 1,316.1617955
名称と識別子
- 優先名称
- 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
- 英語名
- aquashade
- 分子式
- C37H35N2O9S3.C16H9N4O9S2.3Na.HO.2H4N
- 分子量
- 1335.34
名称と別名
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
物性
構造計算による物性
- 極性表面積
- 428 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 24
- 回転可能結合数
- 14
- 重原子数
- 87
- 形式電荷
- 0
- 複雑度
- 2,580
物理化学的性質
- EPAの化学物質情報
- 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)
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