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Substance Name: Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-((4-(2-(diphenylmethoxy)ethyl)-1-piperazinyl)acetyl)-, (Z)-2-butenedioate, hydrate (1:3:1)
RN: 61927-03-5
InChIKey: DWVJMYSDZRMROC-LDFLFNBESA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C33-H40-N4-O4.3C4-H4-O4.H2-O

Molecular Weight

  • 904.9178
 
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Names and Synonyms

  • Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-((4-(2-(diphenylmethoxy)ethyl)-1-piperazinyl)acetyl)-, (Z)-2-butenedioate, hydrate (1:3:1)

Registry Numbers

CAS Registry Number

  • 61927-03-5

System Generated Number

  • 0061927035

Molecular Formulas

Molecular Formula

  • C33-H40-N4-O4.3C4-H4-O4.H2-O

Molecular Formula Fragments

  • C33-H40-N4-O4
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C33H40N4O4.3C4H4O4/c38-32(37-19-17-35(18-20-37)24-27-11-12-30-31(23-27)41-26-40-30)25-36-15-13-34(14-16-36)21-22-39-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29;3*5-3(6)1-2-4(7)8/h1-12,23,33H,13-22,24-26H2;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+

InChIKey

DWVJMYSDZRMROC-LDFLFNBESA-N

Smiles

c1ccc(cc1)C(OCCN2CCN(CC2)CC(=O)N3CCN(CC3)Cc4cc5c(cc4)OCO5)c6ccccc6.C(=C/C(=O)O)\C(=O)O.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 oral 646mg/kg (646mg/kg)   Journal of Medicinal Chemistry. Vol. 23, Pg. 149, 1980.