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Substance Name: Methylthymol Blue free acid
RN: 3778-22-1
UNII: 5FIM5R8VJ6
InChIKey: KIHCHVIVBXSLBU-UHFFFAOYSA-N

Molecular Formula

  • C37-H44-N2-O13-S

Molecular Weight

  • 756.8216
 
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Names and Synonyms

Name of Substance

  • Methylthymol Blue free acid

Synonyms

  • 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)-
  • Methylthymol Blue acid form
  • Methylthymol Blue free acid
  • Methylthymol Blue [MI]
  • Thymolphthalexon S
  • UNII-5FIM5R8VJ6

Registry Numbers

CAS Registry Number

  • 3778-22-1

FDA UNII

  • 5FIM5R8VJ6

System Generated Number

  • 0003778221

Structure Descriptors

InChI

InChI=1S/C37H44N2O13S/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)

InChIKey

KIHCHVIVBXSLBU-UHFFFAOYSA-N

Smiles

CC(C)c1cc(c(C)c(CN(CC(=O)O)CC(=O)O)c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c4C