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Substance Name: 1-Piperazineacetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-hydroxyethyl)-, (Z)-2-butenedioate (1:2) (salt)
RN: 117125-48-1
InChIKey: HDOKHXNJMFQWMQ-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H27-N3-O2-S.2C4-H4-O4

Molecular Weight

  • 629.6835
 
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Names and Synonyms

  • 1-Piperazineacetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-hydroxyethyl)-, (Z)-2-butenedioate (1:2) (salt)

Registry Numbers

CAS Registry Number

  • 117125-48-1

System Generated Number

  • 0117125481

Molecular Formulas

Molecular Formula

  • C22-H27-N3-O2-S.2C4-H4-O4

Molecular Formula Fragments

  • C22-H27-N3-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C22H27N3O2S.2C4H4O4/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22;2*5-3(6)1-2-4(7)8/h1-8,22,26H,9-16H2,(H,23,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

HDOKHXNJMFQWMQ-LVEZLNDCSA-N

Smiles

c1cc2c(cc1)C(c3c(cccc3)SC2)NC(=O)CN4CCN(CC4)CCO.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 53, Pg. 860, 1988.