(1R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene
PubChem CID: 137645592
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4083551 |
|---|---|
| Topological Polar Surface Area | 15.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H25N2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPDGGBMJYOFNHK-BBVABDQRSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -0.07 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.333 |
| Compound Name | (1R,14S,16E)-16-ethylidene-14-methyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.202 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 281.202 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 281.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.867565457142857 |
| Inchi | InChI=1S/C19H25N2/c1-3-14-13-21(2)10-8-15(14)12-19-17(9-11-21)16-6-4-5-7-18(16)20-19/h3-7,15,20H,8-13H2,1-2H3/q+1/b14-3-/t15-,21+/m1/s1 |
| Smiles | C/C=C\1/C[N@+]2(CC[C@@H]1CC3=C(CC2)C4=CC=CC=C4N3)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients