(2-(METHACRYLOYLOXY)ETHYL)TRIMETHYLAMMONIUM METHYL SULFATE
General Information
| Mainterm | (2-(METHACRYLOYLOXY)ETHYL)TRIMETHYLAMMONIUM METHYL SULFATE |
| CAS Reg.No.(or other ID) | 6891-44-7 |
| Regnum |
178.3520 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 81318 |
| IUPAC Name | methyl sulfate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium |
| InChI | InChI=1S/C9H18NO2.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1 |
| InChI Key | IHBKAGRPNRKYAO-UHFFFAOYSA-M |
| Canonical SMILES | CC(=C)C(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-] |
| Molecular Formula | C10H21NO6S |
| Wikipedia | (2-(methacryloyloxy)ethyl)trimethylammonium methyl sulfate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 283.339 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 270.0 |
| 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 D A D h g A Y C C A M A B A C I A g D S C D A A A A A A A A A A A A E I A E A C B A A A I Q A D A A A A A A A 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 Area | 101.0 |
| Monoisotopic Mass | 283.109 |
| Exact Mass | 283.109 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Quaternary ammonium salts |
| Intermediate Tree Nodes | Cholines |
| Direct Parent | Acyl cholines |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Acyl choline - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - 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 - Organic oxide - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic salt - Aliphatic acyclic compound |
| Description | This 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