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| Name |
Pyridinium, 3,3'-(1,4-naphthylenebis(carbonylimino-p-phenylenecarbonylimino))bis(1-methyldi-p-toluenesulfonate |
EINECS | N/A |
| CAS No. | 68771-70-0 | Density | g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C38H32N6O4•2C7H7O3S | Boiling Point | °Cat760mmHg |
| Molecular Weight | 979.16 | 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 NOx and SOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Pyridinium, 3,3'-(1,4-naphthylenebis(carbonylimino-p-phenylenecarbonylimino))bis(1-methyldi-p-toluenesulfonate Chemical Properties
Molecule structure of Pyridinium, 3,3'-(1,4-naphthylenebis(carbonylimino-p-phenylenecarbonylimino))bis(1-methyldi-p-toluenesulfonate (CAS NO.68771-70-0):
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IUPAC Name: 1-N,4-N-Bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]naphthalene-1,4-dicarboxamide; 4-methylbenzenesulfonate
Molecular Weight: 979.08584 g/mol
Molecular Formula: C52H46N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 8
Tautomer Count: 28
Exact Mass: 978.271683
MonoIsotopic Mass: 978.271683
Topological Polar Surface Area: 239
Heavy Atom Count: 70
Complexity: 1230
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(C4=CC=CC=C43)C(=O)NC5=CC=C(C=C5)C(=O)NC6=C[N+]=CC=C6)C
InChI: InChI=1S/C38H30N6O4.2C7H8O3S/c1-43-21-5-7-29(23-43)41-35(45)25-11-15-27(16-12-25)39-37(47)33-19-20-34(32-10-4-3-9-31(32)33)38(48)40-28-17-13-26(14-18-28)36(46)42-30-8-6-22-44(2)24-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-24H,1-2H3,(H2-2,39,40,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(1,4-naphthylenebis(carbonylimino-p-phenylenecarbonylimino))bis(1-methyldi-p-toluenesulfonate (CAS NO.68771-70-0): NQKNHXZCCPULRJ-UHFFFAOYSA-N
Pyridinium, 3,3'-(1,4-naphthylenebis(carbonylimino-p-phenylenecarbonylimino))bis(1-methyldi-p-toluenesulfonate Toxicity Data With Reference
| 1. | dnd-mus:lym 1500 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:140 mg/kg | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. |
Pyridinium, 3,3'-(1,4-naphthylenebis(carbonylimino-p-phenylenecarbonylimino))bis(1-methyldi-p-toluenesulfonate Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
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