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Substance Name: Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-, ethanedioate (1:1)
RN: 87033-55-4
InChIKey: VXUIKAAVZJSEDO-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H20-N2-S.C2-H2-O4

Molecular Weight

  • 398.481
 
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Names and Synonyms

Synonym

  • 10-(2-Dimethylaminoethyl)-10,11-dihydrodibenzo(b,f)thiepin-10-carbonitrile hydrogen oxalate

Systematic Name

  • Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-, ethanedioate (1:1)

Registry Numbers

CAS Registry Number

  • 87033-55-4

System Generated Number

  • 0087033554

Molecular Formulas

Molecular Formula

  • C19-H20-N2-S.C2-H2-O4

Molecular Formula Fragments

  • C19-H20-N2-S
  • C2-H2-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C19H20N2S.C2H2O4/c1-21(2)12-11-19(14-20)13-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)19;3-1(4)2(5)6/h3-10H,11-13H2,1-2H3;(H,3,4)(H,5,6)

InChIKey

VXUIKAAVZJSEDO-UHFFFAOYSA-N

Smiles

c12[C@@](Cc3c(cccc3)Sc1cccc2)(CC[NH+](C)C)C#N.C(C(=O)[O-])(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 45mg/kg (45mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 1187, 1983.
mouse LD50 oral 240mg/kg (240mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 1187, 1983.