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Substance Name: Theobromine, 1-(4-(4-(o-methoxyphenyl)-1-piperazinyl)butyl)-, dihydrochloride
RN: 87798-82-1
InChIKey: YFQSFSDZEVZKAK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H30-N6-O3.2Cl-H

Molecular Weight

  • 499.4398
 
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Names and Synonyms

Synonyms

  • 1-(4-(4-(o-Methoxyphenyl)-1-piperazinyl)butyl)theobromine dihydrochloride
  • 1-(4-(4-(o-Methoxyphenyl)piperazinyl-(1))-n-butyl)-theobromin dihydrochlorid
  • 1-(4-(4-(o-Methoxyphenyl)piperazinyl-(1))-n-butyl)-theobromin dihydrochlorid [German]
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-,

Systematic Name

  • Theobromine, 1-(4-(4-(o-methoxyphenyl)-1-piperazinyl)butyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 87798-82-1

System Generated Number

  • 0087798821

Molecular Formulas

Molecular Formula

  • C22-H30-N6-O3.2Cl-H

Molecular Formula Fragments

  • C22-H30-N6-O3
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C22H30N6O3.2ClH/c1-24-16-23-20-19(24)21(29)28(22(30)25(20)2)11-7-6-10-26-12-14-27(15-13-26)17-8-4-5-9-18(17)31-3;;/h4-5,8-9,16H,6-7,10-15H2,1-3H3;2*1H

InChIKey

YFQSFSDZEVZKAK-UHFFFAOYSA-N

Smiles

Cn1cnc2c1c(=O)n(c(=O)n2C)CCCCN3CCN(CC3)c4ccccc4OC.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 400mg/kg (400mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,