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Name	Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate	EINECS	N/A
CAS No.	16802-50-9	Density	N/A
PSA	N/A	LogP	N/A
Solubility	N/A	Melting Point	N/A
Formula	C₃₆H₃₃ClN₆O₄•2C₇H₇O₃S	Boiling Point	N/A
Molecular Weight	991.60	Flash Point	N/A
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⁻, NO_x, and SO_x.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	N/A

Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Chemical Properties

Molecule structure of Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate (CAS NO.16802-50-9):

IUPAC Name: 2-Chloro-1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate
Molecular Weight: 991.52538 g/mol
Molecular Formula: C₅₀H₄₇ClN₆O₁₀S₂
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 10
Tautomer Count: 49
Exact Mass: 990.248361
MonoIsotopic Mass: 990.248361
Topological Polar Surface Area: 239
Heavy Atom Count: 69
Complexity: 1260
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)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C36H31ClN6O4.2C7H8O3S/c1-3-42-19-5-7-29(22-42)40-33(44)24-9-14-27(15-10-24)38-35(46)26-13-18-31(32(37)21-26)36(47)39-28-16-11-25(12-17-28)34(45)41-30-8-6-20-43(4-2)23-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-23H,3-4H2,1-2H3,(H2-2,38,39,40,41,44,45,46,47);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate (CAS NO.16802-50-9): WISYIKNGAZTPSC-UHFFFAOYSA-N

Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Toxicity Data With Reference

1.		dnd-mus:lym 1 µmol/L		JMCMAR Journal of Medicinal Chemistry. 22 (1979),134.
2.		ipr-mus LD10:29 mg/kg		JMCMAR Journal of Medicinal Chemistry. 22 (1979),134.

Pyridinium, 3,3'-(2-chloroterephthaloylbis(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 Cl⁻, NO_x, and SO_x.

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