Ajmalinium
PubChem CID: 45266687
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| Compound Synonyms | ajmalinium, CHEBI:58567, ajmalan-4-ium-17alpha,21alpha-diol, Q27125884 |
|---|---|
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H27N2O2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJDRUOGAGYHKKD-HEFSZTOGSA-O |
| Fcsp3 | 0.7 |
| Logs | -3.504 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.507 |
| Compound Name | Ajmalinium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.207 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 327.207 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.129477600000001 |
| Inchi | InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O)C6=CC=CC=C6N4C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melodinus Balansae (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients