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Substance Name: 1-Propanone, 1-(2-(2-hydroxy-3-((1-methylethyl)amino)ypropoxy)phenyl)-3-(1-methyl-1H-pyrrol-3-yl)-, (E)-2-butenedioate (2:1) (salt)
RN: 98696-72-1
InChIKey: GEUVFJDMBSLGEA-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C40-H56-N4-O6.C4-H4-O4

Molecular Weight

  • 804.976
 
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Names and Synonyms

  • 1-Propanone, 1-(2-(2-hydroxy-3-((1-methylethyl)amino)ypropoxy)phenyl)-3-(1-methyl-1H-pyrrol-3-yl)-, (E)-2-butenedioate (2:1) (salt)

Registry Numbers

CAS Registry Number

  • 98696-72-1

System Generated Number

  • 0098696721

Molecular Formulas

Molecular Formula

  • C40-H56-N4-O6.C4-H4-O4

Molecular Formula Fragments

  • C4-H4-O4
  • C40-H56-N4-O6
  • COMPONENT

Structure Descriptors

InChI

1S/2C20H28N2O3.C4H4O4/c2*1-15(2)21-12-17(23)14-25-20-7-5-4-6-18(20)19(24)9-8-16-10-11-22(3)13-16;5-3(6)1-2-4(7)8/h2*4-7,10-11,13,15,17,21,23H,8-9,12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

GEUVFJDMBSLGEA-WXXKFALUSA-N

Smiles

CC(C)NCC(COc1ccccc1C(=O)CCc2ccn(c2)C)O.CC(C)NCC(COc1ccccc1C(=O)CCc2ccn(c2)C)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 46400ug/kg (46.4mg/kg)   United States Patent Document. Vol. #5118685,