Propionylcholine
PubChem CID: 75612
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| Compound Synonyms | Propionylcholine, 5072-54-8, RF1RI05V6M, trimethyl(2-propanoyloxyethyl)azanium, Ethanaminium, N,N,N-trimethyl-2-(1-oxopropoxy)-, UNII-RF1RI05V6M, trimethyl[2-(propanoyloxy)ethyl]azanium, CHOLINE PROPANOATE (ESTER), N,N,N-TRIMETHYL-2-(1-OXOPROPOXY)ETHANAMINIUM, trimethyl(2-(propanoyloxy)ethyl)azanium, I2-methylacetylcholine, SCHEMBL2303835, DTXSID90964965, CHEBI:166483, N,N,N-Trimethyl-2-(propanoyloxy)ethan-1-aminium, N,N,N-Trimethyl-2-(propionyloxy)ethan-1-aminium, Q27894775, PCH |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCC=O)OCC[N+]C)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Propionylcholine (PCh) is a choline derivative, which can be hydrolyzed to generate propionic acid and choline (Ch), a precursor of acetylcholine (ACh), an important neurotransmitter, synthesis. Considerable interest is dealing with the developing biosensors for Ch and acetylcholine detections by using cholinesterase PCh can be used for surface modification for fabrication of biosensors. [HMDB] |
| Classyfire Subclass | Quaternary ammonium salts |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | trimethyl(2-propanoyloxyethyl)azanium |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 0.6 |
| Superclass | Organic nitrogen compounds |
| Subclass | Quaternary ammonium salts |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18NO2+ |
| Inchi Key | VVQZRZCFJJZEKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | PCh, Propionylcholine chloride, Propionylcholine iodide, Propionylcholine tosylate, Propionylcholine, propionylcholine |
| Esol Class | Highly soluble |
| Functional Groups | COC(C)=O, C[N+](C)(C)C |
| Compound Name | Propionylcholine |
| Kingdom | Organic compounds |
| Exact Mass | 160.134 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 160.134 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1 |
| Smiles | CCC(=O)OCC[N+](C)(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyl cholines |
| Np Classifier Superclass | Fatty esters |
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