[5,9-Dimethyl-1-(3-phenyl-oxiran-2-yl)-deca-4,8-dienylidene]-(2-phenyl-aziridin-1-yl)-amine
PubChem CID: 5362950
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| Compound Synonyms | KJXKKLULKXRYNU-SBNRGTIZSA-N, [5,9-Dimethyl-1-(3-phenyl-oxiran-2-yl)-deca-4,8-dienylidene]-(2-phenyl-aziridin-1-yl)-amine, N-[(4E)-5,9-Dimethyl-1-(3-phenyl-2-oxiranyl)-4,8-decadienylidene]-2-phenyl-1-aziridinamine # |
|---|---|
| Topological Polar Surface Area | 27.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-5,9-dimethyl-N-(2-phenylaziridin-1-yl)-1-(3-phenyloxiran-2-yl)deca-4,8-dien-1-imine |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C28H34N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJXKKLULKXRYNU-SBNRGTIZSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -5.13 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.236 |
| Compound Name | [5,9-Dimethyl-1-(3-phenyl-oxiran-2-yl)-deca-4,8-dienylidene]-(2-phenyl-aziridin-1-yl)-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.4217282129032265 |
| Inchi | InChI=1S/C28H34N2O/c1-21(2)12-10-13-22(3)14-11-19-25(28-27(31-28)24-17-8-5-9-18-24)29-30-20-26(30)23-15-6-4-7-16-23/h4-9,12,14-18,26-28H,10-11,13,19-20H2,1-3H3/b22-14+,29-25? |
| Smiles | CC(=CCC/C(=C/CCC(=NN1CC1C2=CC=CC=C2)C3C(O3)C4=CC=CC=C4)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients