DIETHYL(2-HYDROXYETHYL) METHYLAMMONIUM ACRYLATE METHYL SULFATE

General Information

MaintermDIETHYL(2-HYDROXYETHYL) METHYLAMMONIUM ACRYLATE METHYL SULFATE
CAS Reg.No.(or other ID)109180-05-4
Regnum 176.170

From www.fda.gov

Computed Descriptors

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2D Structure
CID72941646
IUPAC Nameethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate
InChIInChI=1S/C9H18NO2.CH4O4S/c1-5-9(11)12-8-7-10(3,4)6-2;1-5-6(2,3)4/h5H,1,6-8H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChI KeyQQCJEWBIBSYIIP-UHFFFAOYSA-M
Canonical SMILESCC[N+](C)(C)CCOC(=O)C=C.COS(=O)(=O)[O-]
Molecular FormulaC10H21NO6S
WikipediaN-ethyl-N,N-dimethyl-2-((1-oxo-2-propenyl)oxy)ethanaminium methyl sulfate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight283.339
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Complexity255.0
CACTVS Substructure Key Fingerprint A A A D c e B y O A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A C A D h g A Y C C A M A B A C I A C D S C D A A A A A A A A A I A A A I A E A C B A A A I A A D A A A A A A C Q I I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area101.0
Monoisotopic Mass283.109
Exact Mass283.109
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count18
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassQuaternary ammonium salts
Intermediate Tree NodesCholines
Direct ParentAcyl cholines
Alternative Parents
Molecular FrameworkNot available
SubstituentsAcyl choline - Acrylic acid ester - Sulfuric acid monoester - Sulfate-ester - Sulfuric acid ester - Alkyl sulfate - Acrylic acid or derivatives - Organic sulfuric acid or derivatives - Tetraalkylammonium salt - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Organic cation - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.

From ClassyFire