Nuciferine N-Oxide
PubChem CID: 71720427
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| Compound Synonyms | Nuciferine N-Oxide, (6aR)-1,2-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-ium, (6aR)-1,2-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-6-ium, (6aR)-1,2-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium, (6aR)-1,2-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium, CHEMBL2316498 |
|---|---|
| Topological Polar Surface Area | 36.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aR)-1,2-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SAWSWZQULQPSLR-IWPPFLRJSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -0.85 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.372 |
| Compound Name | Nuciferine N-Oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 311.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8327491565217398 |
| Inchi | InChI=1S/C19H21NO3/c1-20(21)9-8-13-11-16(22-2)19(23-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-,20?/m1/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all