基本情報
- CAS
73324-03-5- 標準SMILES
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2C)C(=O)C1N=Nc1ccc(Cc2cccc(N=Nc3c(C)nn(-c4ccc(S(=O)(=O)[O-])cc4C)c3[O-])c2[O-])cc1.[Cu+2].[Na+].[Na+]- InChIKey
PQULSEJFZXKQDN-UHFFFAOYSA-J- 分子式
- C35H28CuN8O9S2.2Na
- 平均分子量
- 878.3 g/mol
- 単同位体質量
- 877.051203
名称と識別子
- 優先名称
- Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-kappaO)-1H-pyrazol-4-yl]diazenyl-kappaN1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2)
- IUPAC
- copper;disodium;3-methyl-4-[3-methyl-4-[[4-[[3-[[3-methyl-1-(2-methyl-4-sulfonatophenyl)-5-oxidopyrazol-4-yl]diazenyl]-2-oxidophenyl]methyl]phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
名称と別名
Cuprate(2-), (4-(4,5-dihydro-4-((4-((4-((4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)azo)-3-hydroxyphenyl)methyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-5-methylbenzenesulfonato(4-))-, disodiumCuprate(2-), (4-(4,5-dihydro-4-(2-(4-((3-(2-(4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-kappaO)-1H-pyrazol-4-yl)diazenyl-kappaN1)-2-hydroxyphenyl)methyl)phenyl)diazenyl)-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methylbenzenesulfonato(4-))-, sodium (1:2)Cuprate(2-), [4-[4,5-dihydro-4-[[4-[[4-[[4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-3-hydroxyphenyl]methyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-5-methylbenzenesulfonato(4-)]-, disodiumDTXSID401341310Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-kappaO)-1H-pyrazol-4-yl]diazenyl-kappaN1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2)Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-.kappa.O)-1H-pyrazol-4-yl]diazenyl-.kappa.N1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2)RefChem:579663DTXCID20177027273324-03-5Cuprate(2-), (4-(4,5-dihydro-4-((4-((3-((4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-kappaO)-1H-pyrazol-4-yl)azo-kappaN1)-2-hydroxyphenyl)methyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methylbenzenesulfonato(4-))-, disodiumPQULSEJFZXKQDN-UHFFFAOYSA-J
データベース識別子
- CAS
73324-03-5- PubChem CID
- 175463
物性
構造計算による物性
- 極性表面積
- 277 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 15
- 回転可能結合数
- 8
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,620
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 InformationChemical: Cuprate(2-), [4-[4,5-dihydro-4-[[4-[[4-[[4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-3-hydroxyphenyl]methyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-5-methylbenzenesulfonato(4-)]-, disodium
Other Safety Information
IMAP assessments - Cuprate(2-), [4-[4,5-dihydro-4-[[4-[[4-[[4,5-dihydro-3-methyl-1-(2-methyl-5-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-3-hydroxyphenyl]methyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-5-methylbenzenesulfonato(4-)]-, disodium: Human health tier I assessment
化学と産業
用途と製造
General Manufacturing Information
Cuprate(2-), [4-[4,5-dihydro-4-[2-[4-[[3-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-(oxo-.kappa.O)-1H-pyrazol-4-yl]diazenyl-.kappa.N1]-2-hydroxyphenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-3-methylbenzenesulfonato(4-)]-, sodium (1:2): INACTIVE
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