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Substance Name: 1,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-bis(4-propoxyphenyl)-, dihydrochloride
RN: 104802-61-1
InChIKey: AEGVCBOQCXXPLX-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C35-H50-N2-O4.2Cl-H

Molecular Weight

  • 635.7118
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 104802-61-1

System Generated Number

  • 0104802611

Molecular Formulas

Molecular Formula

  • C35-H50-N2-O4.2Cl-H

Molecular Formula Fragments

  • C35-H50-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C35H50N2O4.2ClH/c1-3-25-40-30-17-13-28(14-18-30)34(38)32(36-21-9-5-6-10-22-36)27-33(37-23-11-7-8-12-24-37)35(39)29-15-19-31(20-16-29)41-26-4-2;;/h13-20,32-33H,3-12,21-27H2,1-2H3;2*1H

InChIKey

AEGVCBOQCXXPLX-UHFFFAOYSA-N

Smiles

CCCOc1ccc(cc1)C(=O)C(CC(C(=O)c2ccc(cc2)OCCC)N3CCCCCC3)N4CCCCCC4.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 520mg/kg (520mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 488, 1986.