Product Name

  • Name

    Dithiazanine

  • EINECS
  • CAS No. 7187-55-5
  • Density g/cm3
  • Solubility
  • Melting Point
  • Formula C23H23N2S2
  • Boiling Point °Cat760mmHg
  • Molecular Weight 391.60
  • Flash Point °C
  • Transport Information
  • Appearance
  • Safety Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 7187-55-5 (Dithiazanine)
  • Hazard Symbols
  • Synonyms Dithiazaninum;Benzothiazolium,3-ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl);UNII-5L7E7IY5EH;3,3'-Diethylthiadicarbocyanine;Benzothiazolium,3-ethyl-2-(5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl);Dithiazanine [BAN];DITHIAZANINE;Cyanine Dye DiS-C2-(5);(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole;
  • PSA 65.29000
  • LogP 5.57600

Dithiazanine Chemical Properties

Molecule structure of Dithiazanine (CAS NO.7187-55-5):

IUPAC Name: (2E)-3-Ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole 
Molecular Weight: 391.57212 g/mol
Molecular Formula: C23H23N2S2+
XLogP3-AA: 7
H-Bond Acceptor: 1
Rotatable Bond Count: 5
Exact Mass: 391.130265
MonoIsotopic Mass: 391.130265
Topological Polar Surface Area: 7.1
Heavy Atom Count: 27
Formal Charge: 1
Complexity: 537
Canonical SMILES: CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC
Isomeric SMILES: CCN\1C2=CC=CC=C2S/C1=C/C=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC
InChI: InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
InChIKey of Dithiazanine (CAS NO.7187-55-5): FYXWDSGGZAMYFZ-UHFFFAOYSA-N

Dithiazanine Toxicity Data With Reference

1.    

orl-mus LD50:2550 µg/kg

     RPOBAR    Research Progress in Organic Biological and Medicinal Chemistry. 2 (1970),288.
2.    

ipr-mus LD50:780 µg/kg

     RPOBAR    Research Progress in Organic Biological and Medicinal Chemistry. 2 (1970),288.
3.    

ivn-mus LD50:1800 µg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#01838 .

Dithiazanine Safety Profile

Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx.

Dithiazanine Specification

 Dithiazanine (CAS NO.7187-55-5) is also named as Dithiazaninum ; UNII-5L7E7IY5EH ; Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl)- ; Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)- .

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