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Substance Name: 1,8-Octanedione, 1,8-bis(4-butoxyphenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-, dihydrochloride
RN: 120698-37-5
InChIKey: ZDHQORKVXMLFAO-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C42-H64-N2-O4.2Cl-H

Molecular Weight

  • 733.8994
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 120698-37-5

System Generated Number

  • 0120698375

Molecular Formulas

Molecular Formula

  • C42-H64-N2-O4.2Cl-H

Molecular Formula Fragments

  • C42-H64-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C42H64N2O4.2ClH/c1-3-5-31-47-39-23-19-35(20-24-39)41(45)37(33-43-27-13-7-8-14-28-43)17-11-12-18-38(34-44-29-15-9-10-16-30-44)42(46)36-21-25-40(26-22-36)48-32-6-4-2;;/h19-26,37-38H,3-18,27-34H2,1-2H3;2*1H

InChIKey

ZDHQORKVXMLFAO-UHFFFAOYSA-N

Smiles

CCCCOc1ccc(cc1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c3ccc(cc3)OCCCC)CN4CCCCCC4.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 252mg/kg (252mg/kg)   Pharmaceutical Chemistry Journal Vol. 22, Pg. 676, 1988.