(6aS)-10,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,2-diol
PubChem CID: 102063083
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-10,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H24NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | OECMNJJHZOYHIF-ZDUSSCGKSA-O |
| Fcsp3 | 0.4 |
| Logs | -3.399 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.158 |
| Compound Name | (6aS)-10,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 342.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9123730000000005 |
| Inchi | InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-14(22)19(23)18-16(12)13(21)9-11-5-6-15(24-3)20(25-4)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients