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Substance Name: Isonipecotic acid, 1-(4,4-diphenyl-3-butenyl)-4-phenyl-, ethyl ester, hydrochloride
RN: 14106-90-2
InChIKey: OSOPBCVPYLWOCU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H33-N-O2.Cl-H

Molecular Weight

  • 476.057
 
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Names and Synonyms

Synonyms

  • 1-(4,4-Diphenyl-3-butenyl)-4-phenylisonipecotic acid ethyl ester hydrochloride
  • 4-Piperidinecarboxylic acid, 1-(4,4-diphenyl-3-butenyl)-4-phenyl-, ethyl ester hydrochloride

Systematic Name

  • Isonipecotic acid, 1-(4,4-diphenyl-3-butenyl)-4-phenyl-, ethyl ester, hydrochloride

Registry Numbers

CAS Registry Number

  • 14106-90-2

System Generated Number

  • 0014106902

Molecular Formulas

Molecular Formula

  • C30-H33-N-O2.Cl-H

Molecular Formula Fragments

  • C30-H33-N-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C30H33NO2.ClH/c1-2-33-29(32)30(27-17-10-5-11-18-27)20-23-31(24-21-30)22-12-19-28(25-13-6-3-7-14-25)26-15-8-4-9-16-26;/h3-11,13-19H,2,12,20-24H2,1H3;1H

InChIKey

OSOPBCVPYLWOCU-UHFFFAOYSA-N

Smiles

C1(c2ccccc2)(CC[NH+](CC\C=C(/c2ccccc2)c2ccccc2)CC1)C(OCC)=O.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 380mg/kg (380mg/kg) BEHAVIORAL: ANALGESIA Journal of Medicinal Chemistry. Vol. 10, Pg. 627, 1967.
mouse LD50 oral > 1200mg/kg (1200mg/kg)   Journal of Medicinal Chemistry. Vol. 10, Pg. 627, 1967.