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Substance Name: Isonipecotic acid, 1,1'-(phenylethylene)bis(4-phenyl-, diethyl ester, maleate (1:1)
RN: 13451-63-3
InChIKey: LTDFWAJSABUWKF-BTJKTKAUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C36-H44-N2-O4.C4-H4-O4

Molecular Weight

  • 684.825
 
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Names and Synonyms

Synonym

  • 1,1'-(Phenylethylethylene)bis(4-phenylisonipecotic acid) diethyl ester maleate (1:1)

Systematic Name

  • Isonipecotic acid, 1,1'-(phenylethylene)bis(4-phenyl-, diethyl ester, maleate (1:1)

Registry Numbers

CAS Registry Number

  • 13451-63-3

System Generated Number

  • 0013451633

Molecular Formulas

Molecular Formula

  • C36-H44-N2-O4.C4-H4-O4

Molecular Formula Fragments

  • C36-H44-N2-O4
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C36H44N2O4.C4H4O4/c1-3-41-33(39)35(30-16-10-6-11-17-30)20-24-37(25-21-35)32(28-29-14-8-5-9-15-29)38-26-22-36(23-27-38,34(40)42-4-2)31-18-12-7-13-19-31;5-3(6)1-2-4(7)8/h5-19,32H,3-4,20-28H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChIKey

LTDFWAJSABUWKF-BTJKTKAUSA-N

Smiles

C1(c2ccccc2)(CCN([C@@H]([NH+]2CCC(c3ccccc3)(C(OCC)=O)CC2)Cc2ccccc2)CC1)C(OCC)=O.C(=C/C(=O)[O-])\C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 32, Pg. 1285, 1967.