(6aS)-1,2,11-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
PubChem CID: 90474882
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| Compound Synonyms | 68711-44-4, (6As)-5,6,6a,7-tetrahydro-1,2,11-trimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COcccCC[N+][C@@H]c6c-ccOC))cccc6C%10)))))))c%10OC))))))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,11-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26NO3+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Inchi Key | PJMREESVDOVRFB-HNNXBMFYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | xanthoxyphyllin, zanthoxyphylline |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, cOC |
| Compound Name | (6aS)-1,2,11-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Exact Mass | 340.191 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 340.191 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26NO3/c1-22(2)10-9-14-12-17(24-4)21(25-5)20-18(14)15(22)11-13-7-6-8-16(23-3)19(13)20/h6-8,12,15H,9-11H2,1-5H3/q+1/t15-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Oxyphyllum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084