1.0 2020-03-10 17:00:18 UTC 2020-04-22 18:55:43 UTC BMDB0096045 BMDB96045 Caproylcholine Hexanoylcholine O-Hexanoylcholine Caprylylcholine Iodide OF hexanoylcholine C11H24NO2 202.3138 202.180704017 [2-(hexanoyloxy)ethyl]trimethylazanium [2-(hexanoyloxy)ethyl]trimethylazanium 16639-00-2 CCCCCC(=O)OCC[N+](C)(C)C InChI=1S/C11H24NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1 FKJUAGXPCITGLZ-UHFFFAOYSA-N 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. Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Acyl cholines Amines Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic cations Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl choline Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic cation Organic oxide Organic oxygen compound Organic salt Organooxygen compound Organopnictogen compound Tetraalkylammonium salt Aliphatic acyclic compounds acylcholine logp -1.92 ALOGPS logs -4.77 ALOGPS logp -2.2 ChemAxon pka_strongest_basic -7 ChemAxon iupac [2-(hexanoyloxy)ethyl]trimethylazanium ChemAxon average_mass 202.3138 ChemAxon mono_mass 202.180704017 ChemAxon smiles CCCCCC(=O)OCC[N+](C)(C)C ChemAxon formula C11H24NO2 ChemAxon inchi InChI=1S/C11H24NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1 ChemAxon inchikey FKJUAGXPCITGLZ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 69.78 ChemAxon polarizability 24.87 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 148755 Specdb::NmrOneD 99298 Specdb::NmrOneD 99299 Specdb::NmrOneD 99300 Specdb::NmrOneD 99301 Specdb::NmrOneD 99302 Specdb::NmrOneD 99303 Specdb::NmrOneD 99304 Specdb::NmrOneD 99305 Specdb::NmrOneD 99306 Specdb::NmrOneD 99307 Specdb::NmrOneD 99308 Specdb::NmrOneD 99309 Specdb::NmrOneD 99310 Specdb::NmrOneD 99311 Specdb::NmrOneD 99312 Specdb::NmrOneD 99313 Specdb::NmrOneD 99314 Specdb::NmrOneD 99315 Specdb::NmrOneD 99316 Specdb::NmrOneD 99317 FDB029343 167927 193513 74096