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Substance Name: 4-Octanamine, 2,4-dimethyl-, (E)-2-butenedioate (2:1)
RN: 56165-53-8
InChIKey: JYCNYFAQCWCBGJ-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H46-N2.C4-H4-O4

Molecular Weight

  • 430.669
 
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Names and Synonyms

Synonyms

  • 2,4-Dimethyl-4-octanamine (E)-2-butenedioate (2:1)
  • LCG 21581

Systematic Name

  • 4-Octanamine, 2,4-dimethyl-, (E)-2-butenedioate (2:1)

Registry Numbers

CAS Registry Number

  • 56165-53-8

System Generated Number

  • 0056165538

Molecular Formulas

Molecular Formula

  • C20-H46-N2.C4-H4-O4

Molecular Formula Fragments

  • C20-H46-N2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C10H23N.C4H4O4/c1-5-7-10(4,11)8-6-9(2)3;1-5-6-7-10(4,11)8-9(2)3;5-3(6)1-2-4(7)8/h2*9H,5-8,11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

JYCNYFAQCWCBGJ-WXXKFALUSA-N

Smiles

C([C@@](CC(C)C)(C)[NH3+])CCC.C([C@@](CCC)(C)[NH3+])CC(C)C.C(=C\C(=O)[O-])\C(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 450mg/kg (450mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 351, 1977.