| Phytochemical Name : Theobromine magnesium oleate |
| PCNDIDT0050 |
| Pubchem CID : 76963024 |
| Molecular formula: C25H40MgN4O4 |
| Canonical SMILES : CCCCCCCCC=CCCCCCCCC(=O)[O-].CN1C=NC2=C1C(=NC(=O)N2C)[O-].[Mg+2] |
Synonymes : Athemol|THEOBROMINE MAGNESIUM OLEATE|UNII-3L7IL2RTM6|3L7IL2RTM6|6767-73-3|EINECS 229-826-1|Theobromine, oleic acid magnesium double salt|(3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dionato-N1)(oleato-O)magnesium|C25H40MgN4O4|C25-H40-Mg-N4-O4|MAGNESIUM 3,7-DIMETHYLXANTHINE OLEATE|THEOBROMINE MAGNESIUM OLEATE [WHO-DD]|Q27257522 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : -46.470 |
| Log Po/w (XLOGP3) : 6.980 |
| Log Po/w (WLOGP) : 4.580 |
| Log Po/w (MLOGP) : 3.070 |
| Log Po/w (SILICOS-IT) : 5.950 |
| Consensus Log Po/w : -5.180 |