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68772-17-8

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Basic Information
CAS No.: 68772-17-8
Name: 6-amino-8-methoxy-1-methyl-4-({4-[({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbonyl)amino]phenyl}amino)quinolinium bis(4-methylbenzenesulfonate)
Molecular Structure:
Molecular Structure of 68772-17-8 (6-amino-8-methoxy-1-methyl-4-({4-[({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbonyl)amino]phenyl}amino)quinolinium bis(4-methylbenzenesulfonate))
Formula: C30H30N6O2•2 C7H7O3S
Molecular Weight: 849.06
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Moderately toxic by intraperitoneal route. Mutation data reported. See also SULFONATES. When heated to decomposition it emits very toxic fumes of NOx and SOx.
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Chemistry

IUPAC Name: N-[4-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide; 4-methylbenzenesulfonate 
Empirical Formula: C44H44N6O8S2
Molecular Weight: 848.9856g/mol
Structure of  Quinolinium, 6-amino-8-methoxy-1-methyl-4-(p-(p-((1-methylpyridinium-4-yl)amino)benzamido)anilino)-, di-p-toluenesulfonate (CAS NO.68772-17-8):

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)C(=O)NC3=CC=C(C=C3)NC4=C5C=C(C=C(C5=[N+](C=C4)C)OC)N
InChI: InChI=1S/C30H28N6O2.2C7H8O3S/c1-35-15-12-25(13-16-35)32-22-6-4-20(5-7-22)30(37)34-24-10-8-23(9-11-24)33-27-14-17-36(2)29-26(27)18-21(31)19-28(29)38-3;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-19H,31H2,1-3H3,(H,34,37);2*2-5H,1H3,(H,8,9,10)
InChIKey: AGUUQVDHLWBLJS-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dnd-mus:lym 310 nmol/L

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

ipr-mus LD10:56 mg/kg

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

Safety Profile

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

Specification

  Quinolinium, 6-amino-8-methoxy-1-methyl-4-(p-(p-((1-methylpyridinium-4-yl)amino)benzamido)anilino)-, di-p-toluenesulfonate , its cas register number is 68772-17-8. Quinolinium, 6-amino-8-methoxy-1-methyl-4-(p-(p-((1-methylpyridinium-4-yl)amino)benzamido)anilino)-, di-p-toluenesulfonate (CAS NO.68772-17-8) is moderate toxic by intraperitoneal route. When heated to decomposition it emits very toxic fumes of NOx and SOx.