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| Name |
Pyridinium, 3,3'-(terephthaloylbis(imino(3-chloro-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate |
EINECS | N/A |
| CAS No. | 19142-71-3 | Density | g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C34H28Cl2N6O4•2C7H7O3S | Boiling Point | °Cat760mmHg |
| Molecular Weight | 997.98 | Flash Point | °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl−, NOx, and SOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Pyridinium, 3,3'-(terephthaloylbis(imino(3-chloro-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate Chemical Properties
Molecule structure of Pyridinium, 3,3'-(terephthaloylbis(imino(3-chloro-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate (CAS NO.19142-71-3):
.gif)
IUPAC Name: 1-N,4-N-Bis[2-chloro-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate
Molecular Weight: 997.91728 g/mol
Molecular Formula: C48H42Cl2N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 8
Tautomer Count: 28
Exact Mass: 996.178088
MonoIsotopic Mass: 996.178088
Topological Polar Surface Area: 239
Heavy Atom Count: 68
Complexity: 1190
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=C(C=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)Cl)Cl
InChI: InChI=1S/C34H26Cl2N6O4.2C7H8O3S/c1-41-15-3-5-25(19-41)37-33(45)23-11-13-29(27(35)17-23)39-31(43)21-7-9-22(10-8-21)32(44)40-30-14-12-24(18-28(30)36)34(46)38-26-6-4-16-42(2)20-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H2-2,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(terephthaloylbis(imino(3-chloro-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate (CAS NO.19142-71-3): KPWPTHQHLIBRLH-UHFFFAOYSA-N
Pyridinium, 3,3'-(terephthaloylbis(imino(3-chloro-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate Toxicity Data With Reference
| 1. | dnd-mus:lym 1400 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'-(terephthaloylbis(imino(3-chloro-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl−, NOx, and SOx.
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