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17088-72-1

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Basic Information
CAS No.: 17088-72-1
Name: Penoctonium bromide
Molecular Structure:
Molecular Structure of 17088-72-1 (Penoctonium bromide)
Formula: C26H50 N O2 . Br
Molecular Weight: 488.68
Synonyms: 1-Octanaminium,N-[2-[(dicyclopentylacetyl)oxy]ethyl]-N,N-diethyl-, bromide (9CI); Ammonium,diethyl(2-hydroxyethyl)octyl-, bromide, dicyclopentylacetate (8CI);Diethyl(2-hydroxyethyl)octylammonium bromide, dicyclopentylacetate (6CI,7CI);Penoctonium bromide; UG 767
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An eye irritant. When heated to decomposition it emits toxic fumes of Br− and NOx. See also BROMIDES.
PSA: 26.30000
LogP: 3.74730
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Chemistry

Product Name: Penoctonium bromide (CAS NO.17088-72-1)


Molecular Formula: C26H50BrNO2
Molecular Weight: 488.5847g/mol
Mol File: 17088-72-1.mol
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of Penoctonium bromide (CAS NO.17088-72-1):
  IUPAC Name: 2-(2,2-dicyclopentylacetyl)oxyethyl-diethyl-octylazanium bromide
  Canonical SMILES: CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[Br-]
  InChI: InChI=1S/C26H50NO2.BrH/c1-4-7-8-9-10-15-20-27(5-2,6-3)21-22-29-26(28)25(23-16-11-12-17-23)24-18-13-14-19-24;/h23-25H,4-22H2,1-3H3;1H/q+1;/p-1 
  InChIKey: DWUPDLOTOYWYQT-UHFFFAOYSA-M

Toxicity Data With Reference

1.    

eye-rbt 1%

     ARZNAD    Arzneimittel-Forschung. Drug Research. 18 (1968),137.
2.    

orl-rat LD50:1200 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 18 (1968),137.
3.    

ivn-rat LD50:19 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 18 (1968),137.
4.    

orl-mus LD50:900 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 18 (1968),137.
5.    

ipr-mus LD50:26 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 18 (1968),137.
6.    

scu-mus LD50:60 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 18 (1968),137.
7.    

ivn-mus LD50:20 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 18 (1968),137.

Safety Profile

Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An eye irritant. When heated to decomposition it emits toxic fumes of Br− and NOx. See also BROMIDES.

Specification

 Penoctonium bromide , its CAS NO. is 17088-72-1, the synonyms are Penoctonium ;  Bromure de penoctonium ; Bromuro de penoctonio  ; NSC 78884 ; Penoctonii bromidum ; UG 767 ; UNII-HF11NTT6MZ ; alpha,alpha-Dicyclopentyl-acetic acid-diethylamino-ethylester bromoctylate ; alpha,alpha-Dicyclopentylessigsaure-diaethylamino-aethylester-bromoctylat ; 1-Octanaminium, N-(2-((dicyclopentylacetyl)oxy)ethyl)-N,N-diethyl-, bromide (9CI) ; Ammonium, diethyl(2-hydroxyethyl)octyl-, bromide, dicyclopentylacetate ; Diethyl(2-hydroxyethyl)octyl ammonium bromide dicyclopentylacetate .