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Substance Name: Direct Blue 81 free acid
RN: 25180-11-4
UNII: J64Q7V24A1
InChIKey: NCUINGXJEFGRAW-NOVNJOPVSA-N

Molecular Formula

  • C46-H31-N7-O14-S4

Molecular Weight

  • 1034.0499
 
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Names and Synonyms

Name of Substance

  • Direct Blue 81 free acid

Synonyms

  • EINECS 246-712-7
  • UNII-J64Q7V24A1

Systematic Name

  • 4-Hydroxy-5-((4-((4-((1-hydroxy-6-(phenylamino)-3-sulpho-2-naphthyl)azo)-6-sulphonaphthyl)azo)naphthyl)azo)naphthalene-2,7-disulphonic acid

Registry Numbers

CAS Registry Number

  • 25180-11-4

FDA UNII

  • J64Q7V24A1

System Generated Number

  • 0025180114

Structure Descriptors

InChI

1S/C46H31N7O14S4/c54-42-24-31(70(62,63)64)20-26-19-30(69(59,60)61)23-41(44(26)42)52-50-38-15-14-37(33-8-4-5-9-34(33)38)48-49-39-16-17-40(36-22-29(68(56,57)58)11-13-35(36)39)51-53-45-43(71(65,66)67)21-25-18-28(10-12-32(25)46(45)55)47-27-6-2-1-3-7-27/h1-24,47,51,54H,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b49-48+,52-50+,53-45-

InChIKey

NCUINGXJEFGRAW-NOVNJOPVSA-N

Smiles

Oc1cc(cc2cc(cc(N=Nc3ccc(N=Nc4ccc(N\N=C\5/C(=O)c6ccc(Nc7ccccc7)cc6C=C5S(=O)(=O)O)c8cc(ccc48)S(=O)(=O)O)c9ccccc39)c12)S(=O)(=O)O)S(=O)(=O)O