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19060-39-0

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Basic Information
CAS No.: 19060-39-0
Name: 1-methyl-3-{4-[({4-[(1E)-3-{[4-(1-methylpyridinium-3-yl)phenyl]amino}-3-oxoprop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}pyridinium bis(4-methylbenzenesulfonate)
Molecular Structure:
Molecular Structure of 19060-39-0 (1-methyl-3-{4-[({4-[(1E)-3-{[4-(1-methylpyridinium-3-yl)phenyl]amino}-3-oxoprop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}pyridinium bis(4-methylbenzenesulfonate))
Formula: C34H30N4O2•2C7H7O3S
Molecular Weight: 869.08
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, 1-methyl-3-(p-(p-((p-(1-methylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-, di-p-toluenesulfonate (CAS NO.19060-39-0):

IUPAC Name: 4-Methylbenzenesulfonate; 4-[(E)-3-[4-(1-methylpyridin-1-ium-3-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(1-methylpyridin-1-ium-3-yl)phenyl]benzamide 
Molecular Weight: 869.01496 g/mol
Molecular Formula: C48H44N4O8S2
H-Bond Donor: 2
H-Bond Acceptor: 8
Rotatable Bond Count: 7
Tautomer Count: 4
Exact Mass: 868.260056
MonoIsotopic Mass: 868.260056
Topological Polar Surface Area: 180
Heavy Atom Count: 62
Complexity: 1030
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)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=C[N+](=CC=C5)C
Isomeric 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)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=C[N+](=CC=C5)C
InChI: InChI=1S/C34H28N4O2.2C7H8O3S/c1-37-21-3-5-29(23-37)26-12-16-31(17-13-26)35-33(39)20-9-25-7-10-28(11-8-25)34(40)36-32-18-14-27(15-19-32)30-6-4-22-38(2)24-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-24H,1-2H3;2*2-5H,1H3,(H,8,9,10)/b20-9+;;
InChIKey of Pyridinium, 1-methyl-3-(p-(p-((p-(1-methylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-, di-p-toluenesulfonate (CAS NO.19060-39-0): QOERDSHBUXOCRX-ZVLLBXMWSA-N

Toxicity Data With Reference

1.    

dnd-mus:lym 300 nmol/L

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

ipr-mus LD10:85 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.