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7418-61-3

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Basic Information
CAS No.: 7418-61-3
Name: trimethyl-(2-oxoethyl)ammonium
Article Data: 1
Molecular Structure:
Molecular Structure of 7418-61-3 (trimethyl-(2-oxoethyl)ammonium)
Formula: C5H12NO
Molecular Weight: 102.156
Synonyms: Ammonium,(formylmethyl)trimethyl- (8CI);(Formylmethyl)trimethylammonium;Betainealdehyde;Glycine betaine aldehyde;Trimethyl(formylmethyl)ammonium;N,N,N-trimethyl-2-oxoethanaminium;trimethyl(2-oxoethyl)azanium;Ethanaminium, N,N,N-trimethyl-2-oxo;ethanaminium, N,N,N-trimethyl-2-oxo-;N,N,N-trimethyl-2-oxo Ethanaminium;
PSA: 17.07000
LogP: -0.10850
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Specification

The Ethanaminium,N,N,N-trimethyl-2-oxo-, with the CAS registry number 7418-61-3, has the systematic name of N,N,N-trimethyl-2-oxoethanaminium. It is also called trimethyl(2-oxoethyl)azanium. And the molecular formula of the chemical is C5H12NO.

The characteristics of Ethanaminium,N,N,N-trimethyl-2-oxo- are as followings: (1)ACD/LogP: -3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.12; (4)ACD/LogD (pH 7.4): -3.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=CC[N+](C)(C)C
(2)InChI: InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
(3)InChIKey: SXKNCCSPZDCRFD-UHFFFAOYAL