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Substance Name: C.I. Reactive Blue 50
RN: 70210-42-3
InChIKey: SQRKXGOXNHPTSS-UHFFFAOYSA-L

Classification Code

  • Mutation Data

Molecular Formula

  • C26-H23-Br2-N3-O9-S2.2Na

Molecular Weight

  • 789.384
 
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Names and Synonyms

Results Name

  • C.I. Reactive Blue 50

Synonyms

  • 2-Anthracenesulfonic acid, 1-amino-4-((3-((2,3-dibromo-1-oxopropyl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, disodium salt
  • EINECS 274-439-3
  • Intracron Blue 3R
  • Lanasol Blue 3R

Systematic Names

  • 2-Anthracenesulfonic acid, 1-amino-4-((3-((2,3-dibromo-1-oxopropyl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, disodium salt
  • 2-Anthracenesulfonic acid, 1-amino-4-((3-((2,3-dibromo-1-oxopropyl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
  • C.I. Reactive Blue 50
  • Disodium 1-amino-4-((3-((2,3-dibromo-1-oxopropyl)amino)-2,4,6-trimethyl-5-sulphonatophenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

Registry Numbers

CAS Registry Number

  • 70210-42-3

Other Registry Number

  • 12225-61-5

System Generated Number

  • 0070210423

Molecular Formulas

Molecular Formula

  • C26-H23-Br2-N3-O9-S2.2Na

Molecular Formula Fragments

  • C26-H23-Br2-N3-O9-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C26H23Br2N3O9S2.2Na/c1-10-21(11(2)25(42(38,39)40)12(3)22(10)31-26(34)15(28)9-27)30-16-8-17(41(35,36)37)20(29)19-18(16)23(32)13-6-4-5-7-14(13)24(19)33;;/h4-8,15,30H,9,29H2,1-3H3,(H,31,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

InChIKey

SQRKXGOXNHPTSS-UHFFFAOYSA-L

Smiles

[Na+].c1(c(cc(c2C(c3ccccc3C(c12)=O)=O)Nc1c(c(c(c(c1C)S(=O)(=O)[O-])C)NC([C@@H](CBr)Br)=O)C)S(=O)(=O)[O-])N.[Na+]