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15172-86-8

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Basic Information
CAS No.: 15172-86-8
Name: 3-Picolinium, 1,1'-(p,p'-biphenylylenebis(carbonylmethyl))di-, dibromide
Molecular Structure:
Molecular Structure of 15172-86-8 (3-Picolinium, 1,1'-(p,p'-biphenylylenebis(carbonylmethyl))di-, dibromide)
Formula: C28H26 N2 O2 . 2 Br
Molecular Weight: 582.335
Synonyms: 3-Picolinium,1,1'-[4,4'-biphenylylenebis(2-oxoethylene)]di-, dibromide (8CI)
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Deadly poison by intraperitoneal and intravenous routes. See also BROMIDES. When heated to decomposition it emits very toxic fumes of Br− and NOx.
PSA: 41.90000
LogP: 1.31520
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    Pyridinium,1,1'-[[1,1'-biphenyl]-4,4'-diylbis(2-oxo-2,1-ethanediyl)]bis[3-methyl-,dibromide (9CI)

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Chemistry

Molecular Structure of 4,4′-Bisacetophenone-α,α′-di(3-methyl pyridinium) dibromide (CAS NO. 15172-86-8):

IUPAC Name: 2-(3-methylpyridin-1-ium-1-yl)-1-[4-[4-[2-(3-methylpyridin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide 
Empirical Formula: C28H26Br2N2O2
Molecular Weight: 582.3262
H bond acceptors: 4
H bond donors: 0
Freely Rotating Bonds: 7
Polar Surface Area: 41.9 Å2
InChI
InChI=1/C28H26N2O2.2BrH/c1-21-5-3-15-29(17-21)19-27(31)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(32)20-30-16-4-6-22(2)18-30;;/h3-18H,19-20H2,1-2H3;2*1H/q+2;;/p-2
Smiles
[n+]1(CC(c2ccc(cc2)c2ccc(C(C[n+]3cc(C)ccc3)=O)cc2)=O)cc(C)ccc1.[BrH-].[BrH-]
Classification Code: Drug / Therapeutic Agent

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50ug/kg (0.05mg/kg) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 43, Pg. 79, 1954.
mouse LD50 intravenous 69ug/kg (0.069mg/kg)   Toxicology and Applied Pharmacology. Vol. 27, Pg. 666, 1974.

Safety Profile

Deadly poison by intraperitoneal and intravenous routes. See also BROMIDES. When heated to decomposition it emits very toxic fumes of Br− and NOx.

Specification

 4,4′-Bisacetophenone-α,α′-di(3-methyl pyridinium) dibromide ,its CAS number is 15172-86-8,it can be called 1,1'-(4,4'-Biphenylenebis(2-oxoethylene))bis(3-methylpyridinium) dibromide ; 3-Picolinium, 1,1'-(4,4'-biphenylylenebis(2-oxoethylene))di-, dibromide ; Pyridinium, 1,1'-(4,4'-biphenylenebis(2-oxoethylene))bis(3-methyl-, dibromide and so on.