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Substance Name: 5-((4-((2-(Benzoyloxy)ethyl)ethylamino)phenyl)azo)-1,4-dimethyl-4H-1,2,4-triazolium methyl sulfate
RN: 72987-20-3
UNII: 0795OBX5E0
InChIKey: LHOVLCIRLYBCBP-XMXXDQCKSA-M

Molecular Formula

  • C21-H25-N6-O2.C-H3-O4-S

Molecular Weight

  • 506.581
 
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Names and Synonyms

Name of Substance

  • 5-((4-((2-(Benzoyloxy)ethyl)ethylamino)phenyl)azo)-1,4-dimethyl-4H-1,2,4-triazolium methyl sulfate

Synonyms

  • 3-((4-(Ethyl(2-((phenylcarbonyl)oxy)ethyl)amino)phenyl)azo)-2,4-dimethyl-1,2,4-triazolium methyl sulfate
  • UNII-0795OBX5E0

Systematic Names

  • 1H-1,2,4-Triazolium, 5-((4-((2-(benzoyloxy)ethyl)ethylamino)phenyl)azo)-1,4-dimethyl-, methyl sulfate
  • 4H-1,2,4-Triazolium, 5-(2-(4-((2-(benzoyloxy)ethyl)ethylamino)phenyl)diazenyl)-1,4-dimethyl-, methyl sulfate (1:1)

Registry Numbers

CAS Registry Number

  • 72987-20-3

FDA UNII

  • 0795OBX5E0

System Generated Number

  • 0072987203

Molecular Formulas

Molecular Formula

  • C21-H25-N6-O2.C-H3-O4-S

Molecular Formula Fragments

  • C-H3-O4-S
  • C21-H25-N6-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C21H27N6O2.CH4O4S/c1-4-27(14-15-29-20(28)17-8-6-5-7-9-17)19-12-10-18(11-13-19)23-24-21-25(2)16-22-26(21)3;1-5-6(2,3)4/h5-13,16,21-22H,4,14-15H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b24-23+;

InChIKey

LHOVLCIRLYBCBP-XMXXDQCKSA-M

Smiles

CCN(CCOC(=O)c1ccccc1)c2ccc(cc2)N=NC3N(C)[CH+]NN3C.COS(=O)(=O)[O-]