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Substance Name: Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(methylthio)ethyl)-, bis(methanesulfonate), monohydrate
RN: 101040-88-4
InChIKey: WKDRBIWISNFQOE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H25-Cl-N2-S2.2C-H4-O3-S.H2-O

Molecular Weight

  • 597.2387
 
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Names and Synonyms

Synonym

  • 1-(8-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(methylthio)ethyl)piperazine

Systematic Name

  • Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(methylthio)ethyl)-, bis(methanesulfonate), monohydrate

Registry Numbers

CAS Registry Number

  • 101040-88-4

System Generated Number

  • 0101040884

Molecular Formulas

Molecular Formula

  • C21-H25-Cl-N2-S2.2C-H4-O3-S.H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C21-H25-Cl-N2-S2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H25ClN2S2.2CH4O3S/c1-25-13-12-23-8-10-24(11-9-23)19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21;2*1-5(2,3)4/h2-7,15,19H,8-14H2,1H3;2*1H3,(H,2,3,4)

InChIKey

WKDRBIWISNFQOE-UHFFFAOYSA-N

Smiles

CSCCN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)Cl.CS(=O)(=O)O.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 472mg/kg (472mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 1070, 1985.