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Substance Name: 1,3-Propanediamine, N,N-bis(2-chloroethyl)-N',N'-dibenzyl-, dipicrate
RN: 102612-73-7
InChIKey: LWJXJVARTFVDJW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H28-Cl2-N2.2C6-H3-O7

Molecular Weight

  • 837.5796
 
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Names and Synonyms

Synonym

  • N,N-Bis(2-chloroethyl)-N',N'-dibenzyl-1,3-propanediamine dipicrate

Systematic Name

  • 1,3-Propanediamine, N,N-bis(2-chloroethyl)-N',N'-dibenzyl-, dipicrate

Registry Numbers

CAS Registry Number

  • 102612-73-7

System Generated Number

  • 0102612737

Molecular Formulas

Molecular Formula

  • C21-H28-Cl2-N2.2C6-H3-O7

Molecular Formula Fragments

  • C21-H28-Cl2-N2
  • C6-H3-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C21H28Cl2N2.2C6H3N3O7/c22-12-16-24(17-13-23)14-7-15-25(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-6,8-11H,7,12-19H2;2*1-2,10H

InChIKey

LWJXJVARTFVDJW-UHFFFAOYSA-N

Smiles

c1ccc(cc1)CN(CCCN(CCCl)CCCl)Cc2ccccc2.c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 3mg/kg (3mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 9, Pg. 343, 1961.