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Substance Name: Piperazine, 1-(2-bromo-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1)
RN: 91528-31-3
InChIKey: QLQRCXCGFILAGV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H27-Br-N2-S.2C-H4-O3-S.1/2H2-O

Molecular Weight

  • 1265.3158
 
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Names and Synonyms

  • Piperazine, 1-(2-bromo-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1)

Registry Numbers

CAS Registry Number

  • 91528-31-3

System Generated Number

  • 0091528313

Molecular Formulas

Molecular Formula

  • C22-H27-Br-N2-S.2C-H4-O3-S.1/2H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C22-H27-Br-N2-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C22H27BrN2S.4CH4O3S.H2O/c2*1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22;4*1-5(2,3)4;/h2*4-7,12-13,15,20H,8-11,14H2,1-3H3;4*1H3,(H,2,3,4);1H2

InChIKey

QLQRCXCGFILAGV-UHFFFAOYSA-N

Smiles

O.CC(C)c1ccc2Sc3ccc(Br)cc3CC(N4CCN(C)CC4)c2c1.CC(C)c5ccc6Sc7ccc(Br)cc7CC(N8CCN(C)CC8)c6c5.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 183mg/kg (183mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 49, Pg. 86, 1984.