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| CAS No.: | 7187-55-5 |
|---|---|
| Name: | Dithiazanine |
| Molecular Structure: | |
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| Formula: | C23H23N2S2 |
| Molecular Weight: | 391.60 |
| 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; |
| Density: | g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx. |
| PSA: | 65.29000 |
| LogP: | 5.57600 |
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- Total:3 Page 1 of 1 1
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Chemistry
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
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 . |
Safety Profile
Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx.
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)- .