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Basic Information
CAS No.: 56927-39-0
Name: N-(2-{[hydroxy(diphenyl)acetyl]oxy}ethyl)-N,N-dimethylpentan-1-aminium bromide
Molecular Structure:
Molecular Structure of 56927-39-0 (N-(2-{[hydroxy(diphenyl)acetyl]oxy}ethyl)-N,N-dimethylpentan-1-aminium bromide)
Formula: C23H32NO3•Br
Molecular Weight: 450.416
Safety: Poison by subcutaneous and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx, NH3 and Br−.
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Chemistry

Molecule structure of Dimethyl(2-hydroxyethyl)pentyl-ammonium bromide benzilate (CAS NO.56927-39-0) :

IUPAC Name: 2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-pentylazanium bromide 
Molecular Weight: 450.40908 g/mol
Molecular Formula: C23H32BrNO3
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 11
Exact Mass: 449.156556
MonoIsotopic Mass: 449.156556
Topological Polar Surface Area: 46.5
Heavy Atom Count: 28
Complexity: 419
Canonical SMILES: CCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]
InChI: InChI=1S/C23H32NO3.BrH/c1-4-5-12-17-24(2,3)18-19-27-22(25)23(26,20-13-8-6-9-14-20)21-15-10-7-11-16-21;/h6-11,13-16,26H,4-5,12,17-19H2,1-3H3;1H/q+1;/p-1
InChIKey of Dimethyl(2-hydroxyethyl)pentyl-ammonium bromide benzilate (CAS NO.56927-39-0) : FOPWIKCTANOJML-UHFFFAOYSA-M

Toxicity Data With Reference

1.    

scu-mus LD50:230 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 10 (1960),763.
2.    

ivn-mus LD50:12 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 10 (1960),763.

Safety Profile

Poison by subcutaneous and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx, NH3 and Br−.

Specification

 Dimethyl(2-hydroxyethyl)pentyl-ammonium bromide benzilate (CAS NO.56927-39-0) is also called Benzilsaeure-dimethyl-pentyl-ammonium-aethylester bromide ; Benzilsaeure-dimethyl-pentyl-ammonium-aethylester bromide [German] ; Ammonium, dimethyl(2-hydroxyethyl)pentyl-, bromide, benzilate .