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Substance Name: 1,8-Octanedione, 2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-1,8-bis(4-propoxyphenyl)-, dihydrochloride
RN: 120698-36-4
InChIKey: INDIATDZVDVCMJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C40-H60-N2-O4.2Cl-H

Molecular Weight

  • 705.8458
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 120698-36-4

System Generated Number

  • 0120698364

Molecular Formulas

Molecular Formula

  • C40-H60-N2-O4.2Cl-H

Molecular Formula Fragments

  • C40-H60-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C40H60N2O4.2ClH/c1-3-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-5-6-12-26-41)15-9-10-16-36(32-42-27-13-7-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-4-2;;/h17-24,35-36H,3-16,25-32H2,1-2H3;2*1H

InChIKey

INDIATDZVDVCMJ-UHFFFAOYSA-N

Smiles

CCCOc1ccc(cc1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c3ccc(cc3)OCCC)CN4CCCCCC4.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 235mg/kg (235mg/kg)   Pharmaceutical Chemistry Journal Vol. 22, Pg. 676, 1988.