(R)-[(2S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
PubChem CID: 25201430
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| Topological Polar Surface Area | 37.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (R)-[(2S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H23N2O+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMPWYEUPVWOPIM-YNRGSOABSA-O |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.067 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.3 |
| Compound Name | (R)-[(2S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 295.181 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 295.181 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 295.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.611680836363637 |
| Inchi | InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14?,18-,19+/m0/s1 |
| Smiles | C=C[C@H]1C[NH+]2CCC1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients