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Substance Name: 3-Pyrrolinium, 1-(5-(3-pyrrolino)-2,4-pentadienylidene)-, pamoate, dihydrate
RN: 63717-16-8
InChIKey: ULOYWYMYAXXGKJ-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H34-N4.C24-H14-O6.2H2-O

Molecular Weight

  • 806.955
 
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Names and Synonyms

Synonym

  • 1-(5-(3-Pyrrolino)-2,4-pentadienylidene)-3-pyrrolinium pamoate dihydrate

Systematic Name

  • 3-Pyrrolinium, 1-(5-(3-pyrrolino)-2,4-pentadienylidene)-, pamoate, dihydrate

Registry Numbers

CAS Registry Number

  • 63717-16-8

System Generated Number

  • 0063717168

Molecular Formulas

Molecular Formula

  • C26-H34-N4.C24-H14-O6.2H2-O

Molecular Formula Fragments

  • C24-H14-O6
  • C26-H34-N4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C23H16O6.2C13H17N2.H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1(2-8-14-10-4-5-11-14)3-9-15-12-6-7-13-15;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-9H,10-13H2;1H2/q;2*+1;/p-2

InChIKey

ULOYWYMYAXXGKJ-UHFFFAOYSA-L

Smiles

N1(\C=C/C=C\C=[N+]2/CC=CC2)CC=CC1.c12c(c(c(O)c(c1)C([O-])=O)Cc1c3c(cc(c1O)C(=O)[O-])cccc3)cccc2.O.N1(\C=C/C=C\C=[N+]2/CC=CC2)CC=CC1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 806, 1969.
mouse LD50 oral 300mg/kg (300mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 806, 1969.