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Substance Name: 1,2-Propanediol, 3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-, (Z)-2-butenedioate (1:1)
RN: 61015-65-4
InChIKey: OAJLPLHAEFEQLJ-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H28-N2-O2-S2.C4-H4-O4

Molecular Weight

  • 532.6788
 
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Names and Synonyms

Synonym

  • VUFB9,987

Systematic Name

  • 1,2-Propanediol, 3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 61015-65-4

System Generated Number

  • 0061015654

Molecular Formulas

Molecular Formula

  • C22-H28-N2-O2-S2.C4-H4-O4

Molecular Formula Fragments

  • C22-H28-N2-O2-S2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C22H28N2O2S2.C4H4O4/c1-27-18-6-7-22-19(13-18)20(12-16-4-2-3-5-21(16)28-22)24-10-8-23(9-11-24)14-17(26)15-25;5-3(6)1-2-4(7)8/h2-7,13,17,20,25-26H,8-12,14-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

OAJLPLHAEFEQLJ-WLHGVMLRSA-N

Smiles

CSc1ccc2c(c1)C(Cc3ccccc3S2)N4CCN(CC4)CC(CO)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 57540ug/kg (57.54mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 41, Pg. 443, 1976.