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64049-65-6

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Basic Information
CAS No.: 64049-65-6
Name: Ammonium, oxydiethylenebis(butyldimethyl-, dibromide
Molecular Structure:
Molecular Structure of 64049-65-6 (Ammonium, oxydiethylenebis(butyldimethyl-, dibromide)
Formula: C16H38Br2N2O
Molecular Weight: 434.2937
Synonyms: (Oxydiethylene)bis[butyldimethylammoniumbromide] (6CI);Butyl-[2-[2-[butyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide;
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    The Ammonium, oxydiethylenebis(butyldimethyl-, dibromide, with the CAS registry number 64049-65-6, is also known as N, N'-(Oxydiethane-2, 1-diyl)bis(N, N-dimethylbutan-1-aminium) dibromide. This chemical's molecular formula is C16H38Br2N2O

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Specification

The Ammonium, oxydiethylenebis(butyldimethyl-, dibromide, with the CAS registry number 64049-65-6, is also known as N, N'-(Oxydiethane-2, 1-diyl)bis(N, N-dimethylbutan-1-aminium) dibromide. This chemical's molecular formula is C16H38Br2N2O and molecular weight is 434.2937. What's more, its IUPAC name is Butyl-[2-[2-[butyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Ammonium, oxydiethylenebis(butyldimethyl-, dibromide are: (1)ACD/LogP: -2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.35; (4)ACD/LogD (pH 7.4): -2.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.26; (8)ACD/KOC (pH 7.4): 1.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 9.23 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: [Br-].[Br-].O(CC[N+](C)(CCCC)C)CC[N+](C)(CCCC)C
(2) InChI: InChI=1/C16H38N2O.2BrH/c1-7-9-11-17(3,4)13-15-19-16-14-18(5,6)12-10-8-2;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
(3) InChIKey: NXMGHXWDIYVXFB-NUQVWONBAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 35mg/kg (35mg/kg) AUTONOMIC NERVOUS SYSTEM: GAGLION BLOCK Acta Pharmacologica et Toxicologica. Vol. 13, Pg. 52, 1957.