5-Methoxy-2,2,10-trimethyl-3,4,4a,5-tetrahydropyrano[2,3-b]quinolin-10-ium-3,7-diol
PubChem CID: 5321032
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 61.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2,2,10-trimethyl-3,4,4a,5-tetrahydropyrano[2,3-b]quinolin-10-ium-3,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H22NO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFGOQCZWSSFDBK-UHFFFAOYSA-O |
| Fcsp3 | 0.5625 |
| Logs | -2.458 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.05 |
| Compound Name | 5-Methoxy-2,2,10-trimethyl-3,4,4a,5-tetrahydropyrano[2,3-b]quinolin-10-ium-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 292.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1995295714285716 |
| Inchi | InChI=1S/C16H21NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,11,13-14,19H,8H2,1-4H3/p+1 |
| Smiles | CC1(C(CC2C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients