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60172-01-2

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Basic Information
CAS No.: 60172-01-2
Name: 4,4′-(PIMELOYLBIS(IMINO-p-PHENYLENE-IMINO))BIS(1-METHYLPYRIDINIUM) DIBROMIDE
Molecular Structure:
Molecular Structure of 60172-01-2 (4,4′-(PIMELOYLBIS(IMINO-p-PHENYLENE-IMINO))BIS(1-METHYLPYRIDINIUM) DIBROMIDE )
Formula: C31H36N6O2•2Br
Molecular Weight: 684.55
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 Br− and NOx.
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    60172-01-2

    4,4′-(PIMELOYLBIS(IMINO-p-PHENYLENE-IMINO))BIS(1-METHYLPYRIDINIUM) DIBROMIDE

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Chemistry

Molecular Structure of 4,4′-(Pimeloylbis(imino-p-phenylene-imino))bis(1-methylpyridinium) dibromide (CAS NO. 60172-01-2):

IUPAC Name: N,N'-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]heptanediamide dibromide
Empirical Formula: C31H36Br2N6O2 
Molecular Weight: 684.4645  
H bond acceptors: 8
H bond donors: 4
Freely Rotating Bonds: 12
Polar Surface Area: 54.86Å2 
InChI
InChI=1/C31H34N6O2.2BrH/c1-36-20-16-28(17-21-36)32-24-8-12-26(13-9-24)34-30(38)6-4-3-5-7-31(39)35-27-14-10-25(11-15-27)33-29-18-22-37(2)23-19-29;;/h8-23H,3-7H2,1-2H3,(H2,34,35,38,39);2*1H
Smiles
c1[n+](C)ccc(c1)Nc1ccc(cc1)NC(CCCCCC(Nc1ccc(cc1)Nc1cc[n+](cc1)C)=O)=O.[BrH-].[BrH-]
Classification Code: Drug / Therapeutic Agent;Mutation data

Toxicity Data With Reference

1.    

dnd-mus:lym 42 µmol/L

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

ipr-mus LD10:30 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 Br− and NOx.

Specification

 4,4′-(Pimeloylbis(imino-p-phenylene-imino))bis(1-methylpyridinium) dibromide , with CAS number of 60172-01-2, can be called Pyridinium, 4,4'-(pimeloylbis(imino-p-phenyleneimino))bis(1-methyl-, dibromide .