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Substance Name: 1,8-Octanedione, 2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-1,8-bis(4-methoxyphenyl)-, dihydrochloride
RN: 120698-34-2
InChIKey: HIVOPJONWTZPNE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C36-H52-N2-O4.2Cl-H

Molecular Weight

  • 649.7386
 
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Names and Synonyms

Synonym

  • 2,7-Bis((hexahydro-1H-azepin-1-yl)methyl)-1,8-bis(4-methoxyphenyl)-1,8-octanedione 2HCl

Systematic Name

  • 1,8-Octanedione, 2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-1,8-bis(4-methoxyphenyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 120698-34-2

System Generated Number

  • 0120698342

Molecular Formulas

Molecular Formula

  • C36-H52-N2-O4.2Cl-H

Molecular Formula Fragments

  • C36-H52-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C36H52N2O4.2ClH/c1-41-33-19-15-29(16-20-33)35(39)31(27-37-23-9-3-4-10-24-37)13-7-8-14-32(28-38-25-11-5-6-12-26-38)36(40)30-17-21-34(42-2)22-18-30;;/h15-22,31-32H,3-14,23-28H2,1-2H3;2*1H

InChIKey

HIVOPJONWTZPNE-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c3ccc(cc3)OC)CN4CCCCCC4.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 230mg/kg (230mg/kg)   Pharmaceutical Chemistry Journal Vol. 22, Pg. 676, 1988.