6,7,8-Trimethoxy-1-[(4-methoxyphenyl)methyl]-2-methylisoquinolin-2-ium
PubChem CID: 5321605
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| Topological Polar Surface Area | 40.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7,8-trimethoxy-1-[(4-methoxyphenyl)methyl]-2-methylisoquinolin-2-ium |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H24NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZGCZIGARDCCNC-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.69 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.401 |
| Compound Name | 6,7,8-Trimethoxy-1-[(4-methoxyphenyl)methyl]-2-methylisoquinolin-2-ium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 354.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.004125815384616 |
| Inchi | InChI=1S/C21H24NO4/c1-22-11-10-15-13-18(24-3)20(25-4)21(26-5)19(15)17(22)12-14-6-8-16(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1 |
| Smiles | C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients