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Substance Name: Benzimidazole, 2-((p-ethoxyphenyl)thio)-1-(2-(1-pyrrolidinyl)ethyl)-, dipicrate
RN: 13451-94-0
InChIKey: BHUNTJHRMPBQFW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H25-N3-O-S.2C6-H3-N3-O7

Molecular Weight

  • 825.722
 
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Names and Synonyms

Synonym

  • 2-((p-Ethoxyphenyl)thio)-1-(2-(1-pyrrolidinyl)ethyl)benzimidazole dipicrate

Systematic Name

  • Benzimidazole, 2-((p-ethoxyphenyl)thio)-1-(2-(1-pyrrolidinyl)ethyl)-, dipicrate

Registry Numbers

CAS Registry Number

  • 13451-94-0

System Generated Number

  • 0013451940

Molecular Formulas

Molecular Formula

  • C21-H25-N3-O-S.2C6-H3-N3-O7

Molecular Formula Fragments

  • C21-H25-N3-O-S
  • C6-H3-N3-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C21H25N3OS.2C6H3N3O7/c1-2-25-17-9-11-18(12-10-17)26-21-22-19-7-3-4-8-20(19)24(21)16-15-23-13-5-6-14-23;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,7-12H,2,5-6,13-16H2,1H3;2*1-2,10H

InChIKey

BHUNTJHRMPBQFW-UHFFFAOYSA-N

Smiles

n1(c2c(cccc2)[n+]c1Sc1ccc(OCC)cc1)CC[NH+]1CCCC1.c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-])[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 69mg/kg (69mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 87, Pg. 301, 1967.