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Substance Name: 1-Heptyn-4-amine, 4-propyl-, (E)-2-butenedioate (2:1)
RN: 61822-45-5
InChIKey: LLQSCWWAORZALT-KSBRXOFISA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H38-N2.C4-H4-O4

Molecular Weight

  • 422.606
 
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Names and Synonyms

Synonyms

  • 4-Propyl-1-heptyn-4-amine (E)-2-butenedioate (2:1)
  • LCG 21614

Systematic Name

  • 1-Heptyn-4-amine, 4-propyl-, (E)-2-butenedioate (2:1)

Registry Numbers

CAS Registry Number

  • 61822-45-5

System Generated Number

  • 0061822455

Molecular Formulas

Molecular Formula

  • C20-H38-N2.C4-H4-O4

Molecular Formula Fragments

  • C20-H38-N2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C10H19N.C4H4O4/c2*1-4-7-10(11,8-5-2)9-6-3;5-3(6)1-2-4(7)8/h2*1H,5-9,11H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-

InChIKey

LLQSCWWAORZALT-KSBRXOFISA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 200mg/kg (200mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 351, 1977.