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Reference substances

Reference substances

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General information

Inventory

EC number:
229-539-1
EC name:
Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate
CAS number:
6598-63-6

No inventory information available

Reference substance information

IUPAC name:
sodium 4-((E)-(1-hydroxy-6-(3-(5-hydroxy-6-((E)-phenyldiazenyl)-7-sulfonatonaphthalen-2-yl)ureido)-3-sulfonatonaphthalen-2-yl)diazenyl)benzoate
Synonyms
Names:
Benzoic acid, 4-[[1-hydroxy-6-[[[[5-hydroxy- 6-(phenylazo)-7-sulfo-2-naphthalenyl]amino]carbonyl ]amino]-3-sulfo-2-naphthalenyl]azo]-, trisodium salt
Benzoic acid, 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulfo-2-naphthalenyl]amino]carbonyl]amino]-3-sulfo-2-naphthalenyl]azo]-, trisodium salt
Identifier:
IUPAC name
trisodium 4-{[1-hydroxy-6-({[5-hydroxy-6-(phenyldiazenyl)-7-sulfonato-2-naphthyl]carbamoyl}amino)-3-sulfonato-2-naphthyl]diazenyl}benzoate
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[O-]S(=O)(=O)c3cc1cc(ccc1c(O)c3N=Nc2ccccc2)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(cc5)C([O-])=O)c6O)S([O-])(=O)=O

CAS information

CAS number:
6598-63-6

Molecular and structural information

Molecular formula:
C34H24N6O11S2.3Na
Molecular weight:
823
SMILES notation:
[Na+].[Na+].[Na+].OC1=C(\N=N\C2=CC=CC=C2)C(=CC2=CC(NC(=O)NC3=CC4=CC(=C(\N=N\C5=CC=C(C=C5)C([O-])=O)C(O)=C4C=C3)S([O-])(=O)=O)=CC=C12)S([O-])(=O)=O
InChl:
InChI=1/C34H24N6O11S2.3Na/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3
Structural formula:
Chemical structure