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Substance Name: 1-Piperazineethanamine, 4-(bis(4-fluorophenyl)methyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, hydrochloride, hydrate (1:3:3)
RN: 110629-37-3
InChIKey: SSJXFENVAYHBEL-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H29-F2-N5-O2.3Cl-H.3H2-O

Molecular Weight

  • 590.9268
 
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Names and Synonyms

  • 1-Piperazineethanamine, 4-(bis(4-fluorophenyl)methyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, hydrochloride, hydrate (1:3:3)

Registry Numbers

CAS Registry Number

  • 110629-37-3

System Generated Number

  • 0110629373

Molecular Formulas

Molecular Formula

  • C26-H29-F2-N5-O2.3Cl-H.3H2-O

Molecular Formula Fragments

  • C26-H29-F2-N5-O2
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C26H29F2N5O2.3ClH/c1-18-17-24(25(33(34)35)19(2)30-18)29-11-12-31-13-15-32(16-14-31)26(20-3-7-22(27)8-4-20)21-5-9-23(28)10-6-21;;;/h3-10,17,26H,11-16H2,1-2H3,(H,29,30);3*1H

InChIKey

SSJXFENVAYHBEL-UHFFFAOYSA-N

Smiles

Cc1cc(c(c(n1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F.Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 300mg/kg (300mg/kg)   United States Patent Document. Vol. #4792554,