C.I. Direct Brown 54

HCID 197879CAS 6406-77-5

基本情報

標準SMILES: O=C([O-])c1cc(N=Nc2ccc(-c3ccc(N=Nc4ccc(N=Nc5ccc(O)cc5)c5cc(S(=O)(=O)[O-])ccc45)cc3)cc2)ccc1O.[Na+].[Na+]
InChIKey: PBBWETGKSYXOAZ-UHFFFAOYSA-L
分子式: C35H22N6Na2O7S
平均分子量: 716.6 g/mol
単同位体質量: 716.1066066

名称と識別子

優先名称: C.I. Direct Brown 54
IUPAC: disodium;2-hydroxy-5-[[4-[4-[[4-[(4-hydroxyphenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate

名称と別名

C.I. Direct Brown 54DTXSID901023698RefChem:1080557DTXCID401508015Direct Brown 54OT4P258942Disodium 2-hydroxy-5-((4'-((4-((4-hydroxyphenyl)azo)-6-sulfo-1-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)benzoateUNII-OT4P2589428003-50-72-Hydroxy-5-((4'-((4-((4-hydroxyphenyl)azo)-6-sulfo-1-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)benzoic acid, disodiumBenzoic acid, 2-hydroxy-5-((4'-((4-((4-hydroxyphenyl)azo)-6-sulfo-1-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)-, disodium saltBenzoic acid, 2-hydroxy-5-(2-(4'-(2-(4-(2-(4-hydroxyphenyl)diazenyl)-6-sulfo-1-naphthalenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-, sodium salt (1:2)

名称をさらに表示

Direct Fast Brown 2ZhKhC.I. Direcet Brown 54Direct Lightfast Brown 2ZhkhEINECS 232-320-3C.I. 31735UNII-BE8D1W41COBE8D1W41COBenzoic acid, 2-hydroxy-5-((4'-((4-((4-hydroxyphenyl)azo)-6(or 7)-sulfo- 1-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)-, disodium salt

データベース識別子

CAS: 6406-77-5、8003-50-7
PubChem CID: 197879
DTXSID: DTXSID901023698
UNII: OT4P258942
EC Number: 232-320-3

物性

構造計算による物性

極性表面積: 220 Å²
水素結合供与体数: 2
水素結合受容体数: 13
回転可能結合数: 7
重原子数: 51
形式電荷: 0
複雑度: 1,270