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Substance Name: 1,5-Pentanedione, 1,5-bis(4-ethoxyphenyl)-2,4-bis((hexahydro-1H-azepin-1-yl)methyl)-, dihydrochloride
RN: 104802-67-7
InChIKey: IUPXVEMQKWZULM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C35-H50-N2-O4.2Cl-H

Molecular Weight

  • 635.7118
 
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Names and Synonyms

Synonym

  • 1,5-Bis(4-ethoxyphenyl)-2,4-bis((hexahydro-1H-azepin-1-yl)methyl)-1,5-pentanedione 2HCl

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 104802-67-7

System Generated Number

  • 0104802677

Molecular Formulas

Molecular Formula

  • C35-H50-N2-O4.2Cl-H

Molecular Formula Fragments

  • C35-H50-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C35H50N2O4.2ClH/c1-3-40-32-17-13-28(14-18-32)34(38)30(26-36-21-9-5-6-10-22-36)25-31(27-37-23-11-7-8-12-24-37)35(39)29-15-19-33(20-16-29)41-4-2;;/h13-20,30-31H,3-12,21-27H2,1-2H3;2*1H

InChIKey

IUPXVEMQKWZULM-UHFFFAOYSA-N

Smiles

CCOc1ccc(cc1)C(=O)C(CC(CN2CCCCCC2)C(=O)c3ccc(cc3)OCC)CN4CCCCCC4.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 488, 1986.