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68771-70-0

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Basic Information
CAS No.: 68771-70-0
Name: PYRIDINIUM, 3,3′-(1,4-NAPHTHYLENEBIS-(CARBANYLIMINO-p-PHENYLENECARBON-YLIMINO))BIS(1-METHYL)-DI-p-TOLUENE SULFONATE
Molecular Structure:
Molecular Structure of 68771-70-0 (PYRIDINIUM, 3,3′-(1,4-NAPHTHYLENEBIS-(CARBANYLIMINO-p-PHENYLENECARBON-YLIMINO))BIS(1-METHYL)-DI-p-TOLUENE SULFONATE			)
Formula: C38H32N6O4•2C7H7O3S
Molecular Weight: 979.16
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
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Chemistry

Molecule structure of Pyridinium, 3,3'-(1,4-naphthylenebis(carbonylimino-p-phenylenecarbonylimino))bis(1-methyldi-p-toluenesulfonate (CAS NO.68771-70-0):

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

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.

Safety Profile

Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.