Isoquinolinium, 5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl-
PubChem CID: 199655
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| Compound Synonyms | Takatonin, 6882-14-0, Isoquinolinium, 5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl-, 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-2-methylisoquinolin-2-ium, CHEMBL1183679, DTXSID40218925 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6))Cc[n+]C)cccc6ccOC))cc6OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-2-methylisoquinolin-2-ium |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24NO4+ |
| Scaffold Graph Node Bond Level | c1ccc(Cc2[nH+]ccc3ccccc23)cc1 |
| Inchi Key | QEYACURRVKYESS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | takatonine |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, c[n+](c)C |
| Compound Name | Isoquinolinium, 5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl- |
| Exact Mass | 354.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 354.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24NO4/c1-22-11-10-16-17(13-19(24-3)21(26-5)20(16)25-4)18(22)12-14-6-8-15(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1 |
| Smiles | C[N+]1=C(C2=CC(=C(C(=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC |
| 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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729