(1R)-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID: 101731568
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| Topological Polar Surface Area | 36.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H30NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMDZVKMJRKIRSE-LJQANCHMSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.148 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.625 |
| Compound Name | (1R)-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.217 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 372.217 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.400695888888889 |
| Inchi | InChI=1S/C22H30NO4/c1-23(2)12-11-17-18(14-20(25-4)22(27-6)21(17)26-5)19(23)13-15-7-9-16(24-3)10-8-15/h7-10,14,19H,11-13H2,1-6H3/q+1/t19-/m1/s1 |
| Smiles | C[N+]1(CCC2=C(C(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients