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Substance Name: 1,5-Pentanedione, 1,5-bis(4-ethoxyphenyl)-2,4-bis(hexahydro-1H-azepin-1-yl)-, dihydrochloride
RN: 104802-60-0
InChIKey: DMXKIZYLESFOQJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C33-H46-N2-O4.2Cl-H

Molecular Weight

  • 607.6582
 
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Names and Synonyms

Synonyms

  • 1,5-Bis(4-ethoxyphenyl)-2,4-bis(hexahydro-1H-azepin-1-yl)-,1,5-pentanedione dihydrochloride
  • RTECS SF0462000

Systematic Name

  • 1,5-Pentanedione, 1,5-bis(4-ethoxyphenyl)-2,4-bis(hexahydro-1H-azepin-1-yl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 104802-60-0

System Generated Number

  • 0104802600

Molecular Formulas

Molecular Formula

  • C33-H46-N2-O4.2Cl-H

Molecular Formula Fragments

  • C33-H46-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C33H46N2O4.2ClH/c1-3-38-28-17-13-26(14-18-28)32(36)30(34-21-9-5-6-10-22-34)25-31(35-23-11-7-8-12-24-35)33(37)27-15-19-29(20-16-27)39-4-2;;/h13-20,30-31H,3-12,21-25H2,1-2H3;2*1H

InChIKey

DMXKIZYLESFOQJ-UHFFFAOYSA-N

Smiles

CCOc1ccc(cc1)C(=O)C(CC(C(=O)c2ccc(cc2)OCC)N3CCCCCC3)N4CCCCCC4.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 570mg/kg (570mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 488, 1986.