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Substance Name: Piperazine, 1-(10,11-dihydro-8-iododibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1)
RN: 39841-83-3
InChIKey: LBUWCNXXTLOZSM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H21-I-N2-S.2C-H4-O3-S.1/2H2-O

Molecular Weight

  • 628.5661
 
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Names and Synonyms

Synonym

  • 8-Iodo-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate hemihydrate

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 39841-83-3

System Generated Number

  • 0039841833

Molecular Formulas

Molecular Formula

  • C19-H21-I-N2-S.2C-H4-O3-S.1/2H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C19-H21-I-N2-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C19H21IN2S.2CH4O3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;2*1-5(2,3)4/h2-7,13,17H,8-12H2,1H3;2*1H3,(H,2,3,4)

InChIKey

LBUWCNXXTLOZSM-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)I.CS(=O)(=O)O.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 270mg/kg (270mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 38, Pg. 2484, 1973.