Pseudotropine
PubChem CID: 11859618
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| Compound Synonyms | pseudotropinium, tropinium, (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol, beta -Tropine, 120-29-6, CHEBI:57493, CHEBI:57554, A807009, Q27124732, Q27124776, (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol, (1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium, (1R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium, (3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane, (3-exo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane |
|---|---|
| Topological Polar Surface Area | 24.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C8H16NO+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYHOMWAPJJPNMW-DHBOJHSNSA-O |
| Fcsp3 | 1.0 |
| Logs | -0.206 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.132 |
| Compound Name | Pseudotropine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.123 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 142.123 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1942764000000001 |
| Inchi | InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8? |
| Smiles | C[NH+]1[C@@H]2CC[C@H]1CC(C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients