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Substance Name: Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(3-(dimethylamino)propyl)-, (Z)-2-butenedioate (1:1)
RN: 87033-79-2
InChIKey: AGNUCAUWFWGDEF-BTJKTKAUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H22-N2-S.C4-H4-O4

Molecular Weight

  • 438.545
 
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Names and Synonyms

Synonym

  • 10-(3-Dimethylaminopropyl)-10,11-dihydrodibenzo(b,f)thiepin-10-carbonitrile hydrogen maleate

Systematic Name

  • Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(3-(dimethylamino)propyl)-, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 87033-79-2

System Generated Number

  • 0087033792

Molecular Formulas

Molecular Formula

  • C20-H22-N2-S.C4-H4-O4

Molecular Formula Fragments

  • C20-H22-N2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C20H22N2S.C4H4O4/c1-22(2)13-7-12-20(15-21)14-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChIKey

AGNUCAUWFWGDEF-BTJKTKAUSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 35mg/kg (35mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 1187, 1983.
mouse LD50 oral 325mg/kg (325mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 1187, 1983.