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16760-11-5

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Basic Information
CAS No.: 16760-11-5
Name: PYRIDINIUM, 3,3′-(2-CHLOROTEREPHTHAL-OYLBIS(IMINO-p-PHENYLENECARBONYL-IMINO))BIS(1-METHYL-, DI-p-TOLUENE SULFONATE)
Molecular Structure:
Molecular Structure of 16760-11-5 (PYRIDINIUM, 3,3′-(2-CHLOROTEREPHTHAL-OYLBIS(IMINO-p-PHENYLENECARBONYL-IMINO))BIS(1-METHYL-, DI-p-TOLUENE SULFONATE) )
Formula: C34H29ClN6O4•2C7H7O3S
Molecular Weight: 963.54
Safety: Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SOx, Cl−, and NOx.
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Chemistry

Molecule structure of Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate (CAS NO.16760-11-5):

IUPAC Name: 2-Chloro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate 
Molecular Weight: 963.47222 g/mol
Molecular Formula: C48H43ClN6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 8
Tautomer Count: 49
Exact Mass: 962.217061
MonoIsotopic Mass: 962.217061
Topological Polar Surface Area: 239
Heavy Atom Count: 67
Complexity: 1220
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)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)Cl
InChI: InChI=1S/C34H27ClN6O4.2C7H8O3S/c1-40-17-3-5-27(20-40)38-31(42)22-7-12-25-13-8-22)36-33(44)24-11-16-29(30(35)19-24)34(45)37-26-14-9-23(10-15-26)32(43)39-28-6-4-18-41(2)21-28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-21H,1-2H3,(H2-2,36,37,38,39,42,43,44,45);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate (CAS NO.16760-11-5): IPCGCJALEYQIOV-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dnd-mus:lym 1 µmol/L

     JMCMAR    Journal of Medicinal Chemistry. 22 (1979),134.
2.    

ipr-mus LD10:30 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 SOx, Cl−, and NOx.