(2S)-2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triaza-14-azoniabicyclo[12.3.1]octadec-14(18)-en-4-one
PubChem CID: 101702772
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triaza-14-azoniabicyclo[12.3.1]octadec-14(18)-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C29H37N4O2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | SEUKOEKHOYPBJF-VJHGBBPISA-O |
| Fcsp3 | 0.4137931034482758 |
| Logs | -2.314 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.773 |
| Compound Name | (2S)-2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triaza-14-azoniabicyclo[12.3.1]octadec-14(18)-en-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 473.292 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 473.292 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 473.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.649988485714287 |
| Inchi | InChI=1S/C29H36N4O2/c34-28-23-27(26-13-5-2-6-14-26)33-22-10-19-31(24-33)18-7-8-20-32(21-9-17-30-28)29(35)16-15-25-11-3-1-4-12-25/h1-6,11-16,24,27H,7-10,17-23H2/p+1/b16-15-/t27-/m0/s1 |
| Smiles | C1CC[N+]2=CN(CCC2)[C@@H](CC(=O)NCCCN(C1)C(=O)/C=C\C3=CC=CC=C3)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eugenia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mucuna Birdwoodiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rohdea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients