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Substance Name: 1,8-Octanedione, 1,8-bis(4-ethoxyphenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-, dihydrochloride
RN: 120698-35-3
InChIKey: VLURUNZYDMLPPH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C38-H56-N2-O4.2Cl-H

Molecular Weight

  • 677.7922
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 120698-35-3

System Generated Number

  • 0120698353

Molecular Formulas

Molecular Formula

  • C38-H56-N2-O4.2Cl-H

Molecular Formula Fragments

  • C38-H56-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C38H56N2O4.2ClH/c1-3-43-35-21-17-31(18-22-35)37(41)33(29-39-25-11-5-6-12-26-39)15-9-10-16-34(30-40-27-13-7-8-14-28-40)38(42)32-19-23-36(24-20-32)44-4-2;;/h17-24,33-34H,3-16,25-30H2,1-2H3;2*1H

InChIKey

VLURUNZYDMLPPH-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 320mg/kg (320mg/kg)   Pharmaceutical Chemistry Journal Vol. 22, Pg. 676, 1988.