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Substance Name: O,S-Dibenzoyl thiamine hydrochloride
RN: 2105-44-4
UNII: 5NN51N973R
InChIKey: DDEDPQYNISJXLF-XTMYEIJHSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C26-H26-N4-O4-S.Cl-H

Molecular Weight

  • 527.042
 
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Names and Synonyms

Results Name

  • O,S-Dibenzoyl thiamine hydrochloride

Name of Substance

  • Bentiamine hydrochloride

Synonyms

  • EINECS 218-279-4
  • O,S-Dibenzoyl thiamine hydrochloride
  • UNII-5NN51N973R

Systematic Names

  • Benzenecarbothioic acid, S-(2-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)-1-propenyl) ester, monohydrochloride
  • S-(2-(((4-Amino-2-methylpyrimidin-5-yl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)prop-1-en-1-yl) benzenecarbothioate monohydrochloride

Registry Numbers

CAS Registry Number

  • 2105-44-4

FDA UNII

  • 5NN51N973R

System Generated Number

  • 0002105444

Molecular Formulas

Molecular Formula

  • C26-H26-N4-O4-S.Cl-H

Molecular Formula Fragments

  • C26-H26-N4-O4-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C26H26N4O4S.ClH/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20;/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29);1H/b23-18-;

InChIKey

DDEDPQYNISJXLF-XTMYEIJHSA-N

Smiles

c1(ccccc1)C(=O)SC(=C(/C)N(C=O)Cc1c(nc(nc1)C)N)\CCOC(c1ccccc1)=O.Cl