2-naphthalenesulfonic acid, 3-((4-(((4-(4-((3-chloro-2-hydroxy-5-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)phenyl)amino)carbonyl)-2-methylphenyl)azo)-7-(4,5-dihydro-4-((2-hydroxy-3-nitro-5-sulfophenyl)azo)-3-methyl-5-oxo-1h-pyrazol-1-yl)-4-hydroxy-, trisodium salt
基本情報
- CAS
70209-89-1- 標準SMILES
CC1=NN(c2ccc(NC(=O)c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(N6N=C(C)C(N=Nc7cc(S(=O)(=O)O)cc([N+](=O)[O-])c7O)C6=O)ccc5c4O)c(C)c3)cc2)C(=O)C1N=Nc1cc(S(=O)(=O)O)cc(Cl)c1O.[Na+].[Na+].[Na+]- InChIKey
YGHCRSDTNIZVDI-UHFFFAOYSA-N- 分子式
- C44H33ClN12Na3O17S3+3
- 平均分子量
- 1,202.4 g/mol
- 単同位体質量
- 1,201.0630367
名称と識別子
- 優先名称
- 2-naphthalenesulfonic acid, 3-((4-(((4-(4-((3-chloro-2-hydroxy-5-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)phenyl)amino)carbonyl)-2-methylphenyl)azo)-7-(4,5-dihydro-4-((2-hydroxy-3-nitro-5-sulfophenyl)azo)-3-methyl-5-oxo-1h-pyrazol-1-yl)-4-hydroxy-, trisodium salt
- IUPAC
- trisodium;3-[[4-[[4-[4-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoyl]-2-methylphenyl]diazenyl]-4-hydroxy-7-[4-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-2-sulfonic acid
名称と別名
2-Naphthalenesulfonic acid, 3-((4-(((4-(4-((3-chloro-2-hydroxy-5-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)amino)carbonyl)-2-methylphenyl)azo)-7-(4,5-dihydro-4-((2-hydroxy-3-nitro-5-sulfophenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-4-hydroxy-, trisodium salt2-Naphthalenesulfonic acid, 3-[[4-[[[4-[4-[(3-chloro-2-hydroxy-5-sulfophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]phenyl]amino]carbonyl]-2-methylphenyl]azo]-7-[4,5-dihydro-4-[(2-hydroxy-3-nitro-5-sulfophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-hydroxy-, trisodium saltRefChem:476693274-388-770209-89-1EINECS 274-388-72-Naphthalenesulfonic acid, 3-(2-(4-(((4-(4-(2-(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)amino)carbonyl)-2-methylphenyl)diazenyl)-7-(4,5-dihydro-4-(2-(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl)-3-methyl-5-oxo-1H-pyrazol-1-yl)-4-hydroxy-, sodium salt (1:3)3-((4-(((4-(4-((3-Chloro-2-hydroxy-5-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)amino)carbonyl)-2-methylphenyl)azo)-7-(4,5-dihydro-4-((2-hydroxy-3-nitro-5-sulfophenyl)azo)-7-(4,5-dihydro-4-((2-hydroxy-3-nitro-5-sulfophenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-4-hydroxy-2-naphthalenesulfonic acid, trisodium salt
物性
構造計算による物性
- 極性表面積
- 463 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 25
- 回転可能結合数
- 13
- 重原子数
- 80
- 形式電荷
- 3
- 複雑度
- 2,760
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
危険有害性情報
Regulatory Information
Chemical: 2-Naphthalenesulfonic acid, 3-[[4-[[[4-[4-[(3-chloro-2-hydroxy-5-sulfophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]phenyl]amino]carbonyl]-2-methylphenyl]azo]-7-[4,5-dihydro-4-[(2-hydroxy-3-nitro-5-sulfophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-hydroxy-, trisodium salt
Other Safety Information
IMAP assessments - 2-Naphthalenesulfonic acid, 3-[[4-[[[4-[4-[(3-chloro-2-hydroxy-5-sulfophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]phenyl]amino]carbonyl]-2-methylphenyl]azo]-7-[4,5-dihydro-4-[(2-hydroxy-3-nitro-5-sulfophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-hydroxy-, trisodium salt: Human health tier I assessment
化学と産業
用途と製造
General Manufacturing Information
2-Naphthalenesulfonic acid, 3-[2-[4-[[[4-[4-[2-(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]phenyl]amino]carbonyl]-2-methylphenyl]diazenyl]-7-[4,5-dihydro-4-[2-(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-hydroxy-, sodium salt (1:3): INACTIVE
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