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Substance Name: Methylthymol blue
RN: 1945-77-3
UNII: 3T592ZMB9H
InChIKey: DIZZDZCUMBBRSG-UHFFFAOYSA-J

Molecular Formula

  • C37-H44-N2-O13-S.4Na

Molecular Weight

  • 844.75
 
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Names and Synonyms

Name of Substance

  • Methylthymol blue

Synonyms

  • EINECS 217-743-3
  • Methylthymol blue
  • NSC 74311
  • UNII-3T592ZMB9H

Systematic Names

  • Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4)
  • Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt
  • Glycine, N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, S,S-dioxide, tetrasodium salt
  • Tetrasodium N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-isopropyl-2-methylphen-3,1-ylene)methylene))bis(N-(carboxylatomethyl)aminoacetate) S,S-dioxide

Registry Numbers

CAS Registry Number

  • 1945-77-3

FDA UNII

  • 3T592ZMB9H

Related Registry Number

  • 4310-80-9 (penta-hydrochloride salt)

System Generated Number

  • 0001945773

Molecular Formulas

Molecular Formula

  • C37-H44-N2-O13-S.4Na

Molecular Formula Fragments

  • C37-H44-N2-O13-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4

InChIKey

DIZZDZCUMBBRSG-UHFFFAOYSA-J

Smiles

S1(OC(c2c(C)c(c(O)c(C(C)C)c2)CN(CC(=O)[O-])CC(=O)[O-])(c2c1cccc2)c1c(c(CN(CC(=O)[O-])CC(=O)[O-])c(c(c1)C(C)C)O)C)(=O)=O.[Na+].[Na+].[Na+].[Na+]