(E,2R)-N-[N-[(E,2S)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide
PubChem CID: 162932744
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,2R)-N-[N-[(E,2S)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C21H37N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSZIXCDEUHZLAH-BRRKZXQSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.221 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.989 |
| Compound Name | (E,2R)-N-[N-[(E,2S)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.289 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 363.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.453685200000001 |
| Inchi | InChI=1S/C21H37N3O2/c1-7-15(8-2)13-17(11-5)19(25)23-21(22)24-20(26)18(12-6)14-16(9-3)10-4/h7,9,17-18H,8,10-14H2,1-6H3,(H3,22,23,24,25,26)/b15-7+,16-9+/t17-,18+ |
| Smiles | CC[C@@H](C(=O)NC(=N)NC(=O)[C@H](C/C(=C/C)/CC)CC)C/C(=C/C)/CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients