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Substance Name: 1-Propanone, 3-(4-(2-(diethylamino)-2-(4-fluorophenyl)ethyl)-1-piperazinyl)-2-methyl-1-phenyl-, ethanedioate, hydrate (2:6:1)
RN: 89011-61-0
InChIKey: MAVJJDWJHLLAJB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H36-F-N3-O.3C2-H2-O4.1/2H2-O

Molecular Weight

  • 1409.3944
 
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Names and Synonyms

Synonym

  • 1-(2-Benzoylpropyl)-4-(2-diethylamino-2-(4-fluorophenyl)ethyl)piperazine trioxalate 1/2H2O

Systematic Name

  • 1-Propanone, 3-(4-(2-(diethylamino)-2-(4-fluorophenyl)ethyl)-1-piperazinyl)-2-methyl-1-phenyl-, ethanedioate, hydrate (2:6:1)

Registry Numbers

CAS Registry Number

  • 89011-61-0

System Generated Number

  • 0089011610

Molecular Formulas

Molecular Formula

  • C26-H36-F-N3-O.3C2-H2-O4.1/2H2-O

Molecular Formula Fragments

  • C2-H2-O4
  • C26-H36-F-N3-O
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C26H36FN3O.6C2H2O4.H2O/c2*1-4-30(5-2)25(22-11-13-24(27)14-12-22)20-29-17-15-28(16-18-29)19-21(3)26(31)23-9-7-6-8-10-23;6*3-1(4)2(5)6;/h2*6-14,21,25H,4-5,15-20H2,1-3H3;6*(H,3,4)(H,5,6);1H2

InChIKey

MAVJJDWJHLLAJB-UHFFFAOYSA-N

Smiles

C(=O)(C(CN1CCN(CC1)CC(c1ccc(cc1)F)N(CC)CC)C)c1ccccc1.C(=O)(C(=O)O)O.O.C(=O)(C(CN1CCN(CC1)CC(c1ccc(cc1)F)N(CC)CC)C)c1ccccc1.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1500mg/kg (1500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 2977, 1983.