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Substance Name: Theobromine, 1-(5-(4-(m-methylphenyl)-1-piperazinyl)pentyl)-, dihydrochloride
RN: 81996-02-3
InChIKey: BYXMGHJGOBWTJP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H32-N6-O2.2Cl-H

Molecular Weight

  • 497.4676
 
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Names and Synonyms

Synonyms

  • 1-(5-(4-(m-Methylphenyl)-1-piperazinyl)pentyl)theobromine dihydrochloride
  • 1-(5-(4-(m-Methylphenyl)piperazinyl-(1))-n-pentyl)-theobromin dihydrochlorid
  • 1-(5-(4-(m-Methylphenyl)piperazinyl-(1))-n-pentyl)-theobromin dihydrochlorid [German]
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-(4-(3-methylphenyl)-1-piperazinyl)pentyl)-,

Systematic Name

  • Theobromine, 1-(5-(4-(m-methylphenyl)-1-piperazinyl)pentyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 81996-02-3

System Generated Number

  • 0081996023

Molecular Formulas

Molecular Formula

  • C23-H32-N6-O2.2Cl-H

Molecular Formula Fragments

  • C23-H32-N6-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C23H32N6O2.2ClH/c1-18-8-7-9-19(16-18)28-14-12-27(13-15-28)10-5-4-6-11-29-22(30)20-21(24-17-25(20)2)26(3)23(29)31;;/h7-9,16-17H,4-6,10-15H2,1-3H3;2*1H

InChIKey

BYXMGHJGOBWTJP-UHFFFAOYSA-N

Smiles

Cc1cccc(c1)N2CCN(CC2)CCCCCn3c(=O)c4c(ncn4C)n(c3=O)C.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 300mg/kg (300mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,