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Substance Name: Theophylline, 7-(3-(4-benzyl-1-piperazinyl)propyl)-, dihydrochloride
RN: 19971-75-6
InChIKey: KZTIGHVTLWDEPE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H28-N6-O2.2Cl-H

Molecular Weight

  • 469.414
 
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Names and Synonyms

Synonym

  • 7-(3-(4-Benzyl-1-piperazinyl)propyl)theophylline dihydrochloride

Systematic Name

  • Theophylline, 7-(3-(4-benzyl-1-piperazinyl)propyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 19971-75-6

System Generated Number

  • 0019971756

Molecular Formulas

Molecular Formula

  • C21-H28-N6-O2.2Cl-H

Molecular Formula Fragments

  • C21-H28-N6-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C21H28N6O2.2ClH/c1-23-19-18(20(28)24(2)21(23)29)27(16-22-19)10-6-9-25-11-13-26(14-12-25)15-17-7-4-3-5-8-17;;/h3-5,7-8,16H,6,9-15H2,1-2H3;2*1H

InChIKey

KZTIGHVTLWDEPE-UHFFFAOYSA-N

Smiles

n1(c2c(n(c(n(c2nc1)C)=O)C)=O)CCCN1CCN(CC1)Cc1ccccc1.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 76mg/kg (76mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Yakugaku Zasshi. Journal of Pharmacy. Vol. 89, Pg. 771, 1969.