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Substance Name: 1,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-bis(4-methoxyphenyl)-, dihydrochloride
RN: 104802-59-7
InChIKey: XAWMRLWZNCTFAF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H42-N2-O4.2Cl-H

Molecular Weight

  • 579.6046
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 104802-59-7

System Generated Number

  • 0104802597

Molecular Formulas

Molecular Formula

  • C31-H42-N2-O4.2Cl-H

Molecular Formula Fragments

  • C31-H42-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C31H42N2O4.2ClH/c1-36-26-15-11-24(12-16-26)30(34)28(32-19-7-3-4-8-20-32)23-29(33-21-9-5-6-10-22-33)31(35)25-13-17-27(37-2)18-14-25;;/h11-18,28-29H,3-10,19-23H2,1-2H3;2*1H

InChIKey

XAWMRLWZNCTFAF-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=O)C(CC(C(=O)c2ccc(cc2)OC)N3CCCCCC3)N4CCCCCC4.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 523mg/kg (523mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 488, 1986.