Neurine
PubChem CID: 10042
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| Compound Synonyms | NEURINE, trimethylvinylammonium hydroxide, Vitaloid, Neurin, 463-88-7, Neirin, Neirine, N,N,N-Trimethylethenaminium hydroxide, Vinyltrimethylammonium hydroxide, Trimethyl vinyl ammonium hydroxide, ethenyl(trimethyl)azanium, hydroxide, Trimethyl(vinyl)ammonium hydroxide, Ethenaminium, N,N,N-trimethyl-, hydroxide, UNII-G6RL36OO0J, EINECS 207-344-2, G6RL36OO0J, NSC 56349, NEURINE [MI], Ammonium, trimethylvinyl-, hydroxide, NSC-56349, ethenyltrimethylazanium oxidanide, DTXSID70196803, SCHEMBL239297, DTXCID70119294, CHEBI:165174, NIPLIJLVGZCKMP-UHFFFAOYSA-M, NSC56349, AKOS006229479, WLN: 1U1K1&1&1 &Q, Ethenaminium,N,N-trimethyl-, hydroxide, NS00043606, Ethenaminium, N,N,N-trimethyl-, hydroxide (9CI), Q408180 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=C[N+]C)C)C.[OH-] |
| Heavy Atom Count | 7.0 |
| Description | Occurs free and combined in many animal and vegetable products, formed during putrefaction by dehydration of choline |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethenyl(trimethyl)azanium, hydroxide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H13NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIPLIJLVGZCKMP-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | 0.183 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.447 |
| Synonyms | Ammonium, trimethylvinyl-, hydroxide, Ethenaminium, N,N,N-trimethyl-, hydroxide (9CI), N,N,N-Trimethylethenaminium hydroxide, Neirin, Neirine, Neurin, Neurine, Trimethyl vinyl ammonium hydroxide, Trimethyl(vinyl)ammonium hydroxide, Vinyltrimethylammonium hydroxide, Vitaloid, neurine |
| Esol Class | Very soluble |
| Functional Groups | C=C[N+](C)(C)C, [OH-] |
| Compound Name | Neurine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 103.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 103.1 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 103.16 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.6026229999999999 |
| Inchi | InChI=1S/C5H12N.H2O/c1-5-6(2,3)4, /h5H,1H2,2-4H3, 1H2/q+1, /p-1 |
| Smiles | C[N+](C)(C)C=C.[OH-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all