Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 1,5-Pentanedione, 2,4-bis((hexahydro-1H-azepin-1-yl)methyl)-1,5-bis(4-propoxyphenyl)-, dihydrochloride
RN: 104802-68-8
InChIKey: PSPMSVKQVDLOKP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C37-H54-N2-O4.2Cl-H

Molecular Weight

  • 663.7654
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 104802-68-8

System Generated Number

  • 0104802688

Molecular Formulas

Molecular Formula

  • C37-H54-N2-O4.2Cl-H

Molecular Formula Fragments

  • C37-H54-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C37H54N2O4.2ClH/c1-3-25-42-34-17-13-30(14-18-34)36(40)32(28-38-21-9-5-6-10-22-38)27-33(29-39-23-11-7-8-12-24-39)37(41)31-15-19-35(20-16-31)43-26-4-2;;/h13-20,32-33H,3-12,21-29H2,1-2H3;2*1H

InChIKey

PSPMSVKQVDLOKP-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 98mg/kg (98mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 488, 1986.