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Substance Name: 3,3'-Dimethyl-6,6'-dinitrothiadicarbocyanine iodide
RN: 14620-25-8
InChIKey: GBACTULTAKZILI-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H17-N4-O4-S2.I

Molecular Weight

  • 580.421
 
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Names and Synonyms

Results Name

  • 3,3'-Dimethyl-6,6'-dinitrothiadicarbocyanine iodide

Synonyms

  • 3,3'-Dimethyl-6,6'-dinitropentamethinethiacyanine iodide
  • 3,3'-Dimethyl-6,6'-dinitrothiadicarbocyanine iodide

Systematic Name

  • Benzothiazolium, 3-methyl-6-nitro-2-(5-(3-methyl-6-nitro-2-benzothiazolinylidene)-1,3-pentadienyl)-, iodide

Registry Numbers

CAS Registry Number

  • 14620-25-8

System Generated Number

  • 0014620258

Molecular Formulas

Molecular Formula

  • C21-H17-N4-O4-S2.I

Molecular Formula Fragments

  • C21-H17-N4-O4-S2
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C21H17N4O4S2.HI/c1-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-4-3-5-7-21-23(2)17-11-9-15(25(28)29)13-19(17)31-21;/h3-13H,1-2H3;1H/q+1;/p-1

InChIKey

GBACTULTAKZILI-UHFFFAOYSA-M

Smiles

c12c(N(C)C(\S1)=C/C=C/C=C/c1[n+](c3ccc(cc3s1)[N+](=O)[O-])C)ccc(c2)[N+](=O)[O-].[IH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 300mg/kg (300mg/kg)   Journal of Medicinal Chemistry. Vol. 10, Pg. 897, 1967.