-
Name
PYRIDINIUM, 3,3′-(2-METHYLTEREPHTHALO-YLBIS(IMINO-p-PHENYLENECARBONYLIM-INO))BIS(1-ETHYL)-DI-p-TOLUENE SULFONATE
- EINECS
- CAS No. 16760-22-8
- Density g/cm3
- Solubility
- Melting Point
- Formula C37H36N6O4•2C7H7O3S
- Boiling Point °Cat760mmHg
- Molecular Weight 971.19
- Flash Point °C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Chemical Properties
Molecule structure of Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate (CAS NO.16760-22-8):
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IUPAC Name: 1-N,4-N-Bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-2-methylbenzene-1,4-dicarboxamide; 4-methylbenzenesulfonate
Molecular Weight: 971.1069 g/mol
Molecular Formula: C51H50N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 10
Tautomer Count: 49
Exact Mass: 970.302983
MonoIsotopic Mass: 970.302983
Topological Polar Surface Area: 239
Heavy Atom Count: 69
Complexity: 1250
Canonical SMILES: CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)C4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C37H34N6O4.2C7H8O3S/c1-4-42-20-6-8-31(23-42)40-34(44)26-10-15-29(16-11-26)38-36(46)28-14-19-33(25(3)22-28)37(47)39-30-17-12-27(13-18-30)35(45)41-32-9-7-21-43(5-2)24-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-24H,4-5H2,1-3H3,(H2-2,38,39,40,41,44,45,46,47);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate (CAS NO.16760-22-8): XYKUHKMAHADDQA-UHFFFAOYSA-N
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Toxicity Data With Reference
| 1. | dnd-mus:lym 1200 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:26 mg/kg | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. |
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Related Products
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