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Substance Name: 1-Piperazinepropanol, 4-(8-cyclopentyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:4:1)
RN: 54997-77-2
InChIKey: PXXUEWNKIHJEEO-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H34-N2-O-S.2C-H4-O3-S.1/2H2-O

Molecular Weight

  • 614.8448
 
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Names and Synonyms

  • 1-Piperazinepropanol, 4-(8-cyclopentyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:4:1)

Registry Numbers

CAS Registry Number

  • 54997-77-2

System Generated Number

  • 0054997772

Molecular Formulas

Molecular Formula

  • C26-H34-N2-O-S.2C-H4-O3-S.1/2H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C26-H34-N2-O-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C26H34N2OS.2CH4O3S/c29-17-5-12-27-13-15-28(16-14-27)24-19-22-8-3-4-9-25(22)30-26-11-10-21(18-23(24)26)20-6-1-2-7-20;2*1-5(2,3)4/h3-4,8-11,18,20,24,29H,1-2,5-7,12-17,19H2;2*1H3,(H,2,3,4)

InChIKey

PXXUEWNKIHJEEO-UHFFFAOYSA-N

Smiles

CS(=O)(=O)O.CS(=O)(=O)O.c1ccc2c(c1)CC(c3cc(ccc3S2)C4CCCC4)N5CCN(CC5)CCCO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 54600ug/kg (54.6mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Collection of Czechoslovak Chemical Communications. Vol. 39, Pg. 783, 1974.