[(13E,18R)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol
PubChem CID: 5319313
Connections displayed (default: 10).
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| Topological Polar Surface Area | 25.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(13E,18R)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H25N2O+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFLUPWJGJPYITM-BDGWCCHCSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.476 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.137 |
| Compound Name | [(13E,18R)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 309.197 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 309.197 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0530498173913045 |
| Inchi | InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1/b13-3-/t16?,18-,19?,22?/m0/s1 |
| Smiles | C/C=C\1/C[N+]2(CCC3=C4C2CC1[C@@H](N4C5=CC=CC=C35)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients