Coryneine
PubChem CID: 165581
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Coryneine, 7224-66-0, Dopamine methiodide, 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium, Quaternary dopamine, CHEBI:81125, DTXSID30222576, 3,4-Dihydroxyphenethyltrimethylammonium, SCHEMBL4824806, CHEMBL1179320, DTXCID60145067, AKOS030573589, [2-(3,4-dihydroxyphenyl)ethyl]trimethylazanium, C17486, Q27155082 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C11H18NO2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDTBORSEFUUDTP-UHFFFAOYSA-O |
| Fcsp3 | 0.4545454545454545 |
| Logs | 0.5 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.842 |
| Compound Name | Coryneine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.134 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 196.134 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.182316857142857 |
| Inchi | InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1 |
| Smiles | C[N+](C)(C)CCC1=CC(=C(C=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients