Methyl 6-(8-methyl-10-methylidene-6,7-dihydro-[1,3]dioxolo[4,5-g][3]benzazepin-8-ium-9-yl)-1,3-benzodioxole-5-carboxylate
PubChem CID: 5318970
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| Compound Synonyms | C22H20NO6 |
|---|---|
| Topological Polar Surface Area | 66.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-(8-methyl-10-methylidene-6,7-dihydro-[1,3]dioxolo[4,5-g][3]benzazepin-8-ium-9-yl)-1,3-benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H20NO6+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIWJSLJOQFQKRN-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -5.233 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.942 |
| Compound Name | Methyl 6-(8-methyl-10-methylidene-6,7-dihydro-[1,3]dioxolo[4,5-g][3]benzazepin-8-ium-9-yl)-1,3-benzodioxole-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.129 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 394.129 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.447305496551724 |
| Inchi | InChI=1S/C22H20NO6/c1-12-19-13(4-5-16-21(19)29-11-26-16)6-7-23(2)20(12)14-8-17-18(28-10-27-17)9-15(14)22(24)25-3/h4-5,8-9H,1,6-7,10-11H2,2-3H3/q+1 |
| Smiles | C[N+]1=C(C(=C)C2=C(CC1)C=CC3=C2OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients