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Substance Name: Piperazine, 1-methyl-4-(2,3,4,5-tetrahydro-7-methyl-4-phenyl-1-benzothiepin-5-yl)-, (Z)-2-butenedioate, hydrate (1:2:1)
RN: 41932-78-9
InChIKey: QHKWOBGWLDEOKT-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H28-N2-S.2C4-H4-O4.H2-O

Molecular Weight

  • 584.6864
 
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Names and Synonyms

Synonym

  • 4-Phenyl-5-(4-methylpiperazino)-7-methyl-2,3,4,5-tetrahydro-1-benzothiepin dimaleate hydrate

Systematic Name

  • Piperazine, 1-methyl-4-(2,3,4,5-tetrahydro-7-methyl-4-phenyl-1-benzothiepin-5-yl)-, (Z)-2-butenedioate, hydrate (1:2:1)

Registry Numbers

CAS Registry Number

  • 41932-78-9

System Generated Number

  • 0041932789

Molecular Formulas

Molecular Formula

  • C22-H28-N2-S.2C4-H4-O4.H2-O

Molecular Formula Fragments

  • C22-H28-N2-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C22H28N2S.2C4H4O4/c1-17-8-9-21-20(16-17)22(24-13-11-23(2)12-14-24)19(10-15-25-21)18-6-4-3-5-7-18;2*5-3(6)1-2-4(7)8/h3-9,16,19,22H,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

QHKWOBGWLDEOKT-LVEZLNDCSA-N

Smiles

Cc1cc2c(cc1)SCCC(C2N3CCN(CC3)C)c4ccccc4.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 49mg/kg (49mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 37, Pg. 3808, 1972.