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Substance Name: Benzoic acid, 4-((aminoiminomethyl)amino)-, 5-methyl-2-(1-methylethyl)phenyl ester, mono(4-methylbenzenesulfonate)
RN: 89022-14-0
InChIKey: ZTHIWFDKAXMGCA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H21-N3-O2.C7-H8-O3-S

Molecular Weight

  • 483.5861
 
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Names and Synonyms

  • Benzoic acid, 4-((aminoiminomethyl)amino)-, 5-methyl-2-(1-methylethyl)phenyl ester, mono(4-methylbenzenesulfonate)

Registry Numbers

CAS Registry Number

  • 89022-14-0

System Generated Number

  • 0089022140

Molecular Formulas

Molecular Formula

  • C18-H21-N3-O2.C7-H8-O3-S

Molecular Formula Fragments

  • C18-H21-N3-O2
  • C7-H8-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C18H21N3O2.C7H8O3S/c1-11(2)15-9-4-12(3)10-16(15)23-17(22)13-5-7-14(8-6-13)21-18(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-11H,1-3H3,(H4,19,20,21);2-5H,1H3,(H,8,9,10)

InChIKey

ZTHIWFDKAXMGCA-UHFFFAOYSA-N

Smiles

S(=O)(=O)(c1ccc(cc1)C)O.c1(OC(=O)c2ccc(NC(=N)N)cc2)c(ccc(c1)C)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 2gm/kg (2000mg/kg)   Journal of Medicinal Chemistry. Vol. 29, Pg. 514, 1986.