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Substance Name: 1,5-Pentanedione, 1,5-bis(4-butoxyphenyl)-2-((bis(2-chloroethyl)amino)methyl)-4-methylene-, hydrochloride
RN: 101684-63-3
InChIKey: CKXZBLDJDGUBHF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H41-Cl2-N-O4.Cl-H

Molecular Weight

  • 599.0348
 
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Names and Synonyms

Synonym

  • 2-((Bis(2-chloroethyl)amino)methyl)-1,5-bis(4-butoxyphenyl)-4-methylene-1,5-pentanedione HCl

Systematic Name

  • 1,5-Pentanedione, 1,5-bis(4-butoxyphenyl)-2-((bis(2-chloroethyl)amino)methyl)-4-methylene-, hydrochloride

Registry Numbers

CAS Registry Number

  • 101684-63-3

System Generated Number

  • 0101684633

Molecular Formulas

Molecular Formula

  • C31-H41-Cl2-N-O4.Cl-H

Molecular Formula Fragments

  • C31-H41-Cl2-N-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C31H41Cl2NO4.ClH/c1-4-6-20-37-28-12-8-25(9-13-28)30(35)24(3)22-27(23-34(18-16-32)19-17-33)31(36)26-10-14-29(15-11-26)38-21-7-5-2;/h8-15,27H,3-7,16-23H2,1-2H3;1H

InChIKey

CKXZBLDJDGUBHF-UHFFFAOYSA-N

Smiles

CCCCOc1ccc(cc1)C(=O)C(CC(=C)C(=O)c2ccc(cc2)OCCCC)CN(CCCl)CCCl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 150mg/kg (150mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 448, 1985.