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Substance Name: Benzothiazolium, 6-chloro-2-(5-(6-chloro-3-methyl-2-benzothiazolinylidene)-1,3-pentadienyl)-3-methyl-, iodide
RN: 14795-77-8
InChIKey: CTPYJHSTHMFAOB-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H17-Cl2-N2-S2.I

Molecular Weight

  • 559.317
 
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Names and Synonyms

Synonyms

  • 6,6'-Dichloro-3,3'-dimethylpentamethinethiacyanine iodide
  • 6,6'-Dichloro-3,3'-dimethylthiadicarbocyanine iodide

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 14795-77-8

System Generated Number

  • 0014795778

Molecular Formulas

Molecular Formula

  • C21-H17-Cl2-N2-S2.I

Molecular Formula Fragments

  • C21-H17-Cl2-N2-S2
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C21H17Cl2N2S2.HI/c1-24-16-10-8-14(22)12-18(16)26-20(24)6-4-3-5-7-21-25(2)17-11-9-15(23)13-19(17)27-21;/h3-13H,1-2H3;1H/q+1;/p-1

InChIKey

CTPYJHSTHMFAOB-UHFFFAOYSA-M

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   Journal of Medicinal Chemistry. Vol. 10, Pg. 897, 1967.