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Substance Name: NK1129
RN: 14795-76-7
InChIKey: WWUGXTIYSMORKR-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H27-N2-O2-S2.I

Molecular Weight

  • 578.532
 
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Names and Synonyms

Results Name

  • NK1129

Synonyms

  • 3,3'-Diethyl-6,6'-dimethoxypentamethinethiacyanine iodide
  • 3,3'-Diethyl-6,6'-dimethoxythiadicarbocyanine iodide
  • 3-Ethyl-2-(5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-6-methoxybenzothiazolium iodide
  • NK 1129

Systematic Names

  • Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-6-methoxy-, iodide
  • Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-6-methoxy-2-benzothiazolinylidene)-1,3-pentadienyl)-6-methoxy-, iodide

Registry Numbers

CAS Registry Number

  • 14795-76-7

System Generated Number

  • 0014795767

Molecular Formulas

Molecular Formula

  • C25-H27-N2-O2-S2.I

Molecular Formula Fragments

  • C25-H27-N2-O2-S2
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C25H27N2O2S2.HI/c1-5-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-15-13-19(29-4)17-23(21)31-25;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1

InChIKey

WWUGXTIYSMORKR-UHFFFAOYSA-M

Smiles

c12c(SC(\N1CC)=C\C=C\C=C\c1[n+](c3ccc(cc3s1)OC)CC)cc(OC)cc2.[IH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50ug/kg (0.05mg/kg)   Journal of Medicinal Chemistry. Vol. 10, Pg. 897, 1967.