2,6-Dimethoxy-1,4-benzoqui none
PubChem CID: 406189
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| Compound Synonyms | NSC724201, 2,6-dimethoxy-1,4-benzoqui none, NSC-724201 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethoxy-3,6-bis(2-piperidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H28N4O4S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCJPNTNENANUPC-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -7.034 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.374 |
| Compound Name | 2,6-Dimethoxy-1,4-benzoqui none |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.155 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.537652258823532 |
| Inchi | InChI=1S/C24H28N4O4S2/c1-31-21-17(15-13-25-23(33-15)27-9-5-3-6-10-27)20(30)22(32-2)18(19(21)29)16-14-26-24(34-16)28-11-7-4-8-12-28/h13-14H,3-12H2,1-2H3 |
| Smiles | COC1=C(C(=O)C(=C(C1=O)C2=CN=C(S2)N3CCCCC3)OC)C4=CN=C(S4)N5CCCCC5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients