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20719-22-6
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Basic Information
CAS No.: 20719-22-6
Name: 1-methyl-4-({4-[({4-[(1E)-3-({4-[(1-methylpyridinium-4-yl)amino]phenyl}amino)-3-oxoprop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}amino)pyridinium bis(4-methylbenzenesulfonate)
Molecular Structure:
Molecular Structure of 20719-22-6 (1-methyl-4-({4-[({4-[(1E)-3-({4-[(1-methylpyridinium-4-yl)amino]phenyl}amino)-3-oxoprop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}amino)pyridinium bis(4-methylbenzenesulfonate))
Formula: C34H32N6O2•2C7H7O3S
Molecular Weight: 899.12
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 SOx and NOx.
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Chemistry

Molecule structure of Pyridinium, 1-methyl-4-(p-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)cinnamamido)anilino)-, di-p-toluenesulfonate (CAS NO.20719-22-6):

IUPAC Name: 4-Methylbenzenesulfonate; 4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide 
Molecular Weight: 899.04424 g/mol
Molecular Formula: C48H46N6O8S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 9
Tautomer Count: 4
Exact Mass: 898.281854
MonoIsotopic Mass: 898.281854
Topological Polar Surface Area: 204
Heavy Atom Count: 64
Complexity: 1050
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=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=C(C=C1)NC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)C
InChI: InChI=1S/C34H30N6O2.2C7H8O3S/c1-39-21-17-31(18-22-39)35-27-8-12-29(13-9-27)37-33(41)16-5-25-3-6-26(7-4-25)34(42)38-30-14-10-28(11-15-30)36-32-19-23-40(2)24-20-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-24H,1-2H3,(H2,37,38,41,42);2*2-5H,1H3,(H,8,9,10)/b16-5+;;
InChIKey of Pyridinium, 1-methyl-4-(p-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)cinnamamido)anilino)-, di-p-toluenesulfonate (CAS NO.20719-22-6): PYALERXGMWPUES-CEFNGPBASA-N
Synonyms: NSC 125031

Toxicity Data With Reference

1.    

dnd-mus:lym 430 nmol/L

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

ipr-mus LD10:11 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 and NOx.