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Substance Name: 3,5,7-Triaza-1-azoniatricyclo(3.3.1.1(sup 3,7))decane, 1,1'-((5-ethyldihydro-2,4,6-trioxo-5-phenyl-1,3(2H,4H)-pyrimidinediyl)bis(methylene))bis-, dibromide
RN: 50309-46-1
InChIKey: YTTJHEBIPVRPSS-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H38-N10-O3.2Br

Molecular Weight

  • 698.461
 
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Names and Synonyms

Synonym

  • 1,3-Bis(bromomethyl)-5-ethyl-5-phenylbarbituric acid bis(hexamethylenetetramine)

Systematic Name

  • 3,5,7-Triaza-1-azoniatricyclo(3.3.1.1(sup 3,7))decane, 1,1'-((5-ethyldihydro-2,4,6-trioxo-5-phenyl-1,3(2H,4H)-pyrimidinediyl)bis(methylene))bis-, dibromide

Registry Numbers

CAS Registry Number

  • 50309-46-1

System Generated Number

  • 0050309461

Molecular Formulas

Molecular Formula

  • C26-H38-N10-O3.2Br

Molecular Formula Fragments

  • Br
  • C26-H38-N10-O3
  • COMPONENT

Structure Descriptors

InChI

1S/C26H38N10O3.2BrH/c1-2-26(22-6-4-3-5-7-22)23(37)33(20-35-14-27-8-28(15-35)10-29(9-27)16-35)25(39)34(24(26)38)21-36-17-30-11-31(18-36)13-32(12-30)19-36;;/h3-7H,2,8-21H2,1H3;2*1H/q+2;;/p-2

InChIKey

YTTJHEBIPVRPSS-UHFFFAOYSA-L

Smiles

[N+]12(CN3CN(CN(C1)C3)C2)CN1C(C(C(N(C1=O)C[N+]12CN3CN(CN(C1)C3)C2)=O)(CC)c1ccccc1)=O.[BrH-].[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 16, Pg. 602, 1973.