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Substance Name: 1-Propanone, 3-(4-(2-(4-fluorophenyl)-2-(4-methyl-1-piperazinyl)ethyl)-1-piperazinyl)-2-methyl-1-phenyl-, (Z)-2-butenedioate, hydrate (2:6:1)
RN: 89011-88-1
InChIKey: YBUIYTSCXPWUKG-WPQRBXRASA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C27-H37-F-N4-O.3C4-H4-O4.1/2H2-O

Molecular Weight

  • 1619.673
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 89011-88-1

System Generated Number

  • 0089011881

Molecular Formulas

Molecular Formula

  • C27-H37-F-N4-O.3C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C27-H37-F-N4-O
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C27H37FN4O.6C4H4O4.H2O/c2*1-22(27(33)24-6-4-3-5-7-24)20-30-14-16-31(17-15-30)21-26(23-8-10-25(28)11-9-23)32-18-12-29(2)13-19-32;6*5-3(6)1-2-4(7)8;/h2*3-11,22,26H,12-21H2,1-2H3;6*1-2H,(H,5,6)(H,7,8);1H2/b;;6*2-1-;

InChIKey

YBUIYTSCXPWUKG-WPQRBXRASA-N

Smiles

C(=O)(/C=C\C(=O)O)O.C(=O)(C(CN1CCN(CC1)CC(N1CCN(CC1)C)c1ccc(cc1)F)C)c1ccccc1.O.C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O.C(=O)(C(CN1CCN(CC1)CC(N1CCN(CC1)C)c1ccc(cc1)F)C)c1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 75mg/kg (75mg/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.