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19060-37-8

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Basic Information
CAS No.: 19060-37-8
Name: 1-methyl-3-(4-{[4-({4-[(1-methylpyridinium-3-yl)carbamoyl]phenyl}carbamoyl)benzoyl]amino}phenyl)pyridinium bis(4-methylbenzenesulfonate)
Molecular Structure:
Molecular Structure of 19060-37-8 (1-methyl-3-(4-{[4-({4-[(1-methylpyridinium-3-yl)carbamoyl]phenyl}carbamoyl)benzoyl]amino}phenyl)pyridinium bis(4-methylbenzenesulfonate))
Formula: C33H29N5O3•2C7H7O3S
Molecular Weight: 886.07
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)benzamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-37-8):

IUPAC Name: 4-Methylbenzenesulfonate; 4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-(1-methylpyridin-1-ium-3-yl)phenyl]benzene-1,4-dicarboxamide 
Molecular Weight: 886.00242 g/mol
Molecular Formula: C47H43N5O9S2
H-Bond Donor: 3
H-Bond Acceptor: 9
Rotatable Bond Count: 7
Tautomer Count: 14
Exact Mass: 885.250219
MonoIsotopic Mass: 885.250219
Topological Polar Surface Area: 210
Heavy Atom Count: 63
Complexity: 1070
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)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C
InChI: InChI=1S/C33H27N5O3.2C7H8O3S/c1-37-19-3-5-27(21-37)23-11-15-28(16-12-23)34-31(39)24-7-9-25(10-8-24)32(40)35-29-17-13-26(14-18-29)33(41)36-30-6-4-20-38(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H-2,34,35,36,39,40,41);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 1-methyl-3-(p-(p-((p-(1-methylpyridinium-3-yl)phenyl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-37-8): SIAOIANAIWFJHZ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dnd-mus:lym 630 nmol/L

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

ipr-mus LD10:14 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.