[(4R,4aR,7R,7aR)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
PubChem CID: 101250592
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4R,4aR,7R,7aR)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H28NO2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | WIZMGHKBJJVAEH-OWLYRPNTSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -0.353 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.82 |
| Compound Name | [(4R,4aR,7R,7aR)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.212 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 302.212 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.072133781818181 |
| Inchi | InChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m0/s1 |
| Smiles | C[C@H]1C[N+](C[C@@H]2[C@@H]1CC[C@H]2COC(=O)C3=CC=CC=C3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients