(13aS)-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID: 45266486
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| Compound Synonyms | CHEMBL540661 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C22H28ClNO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SYQVXGIYVGZHHS-UYUZYXPGSA-M |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.634 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.766 |
| Compound Name | (13aS)-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium, chloride |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.171 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 405.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.967659257142857 |
| Inchi | InChI=1S/C22H28NO4.ClH/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23, /h6-7,11-12,18H,8-10,13H2,1-5H3, 1H/q+1, /p-1/t18-,23?, /m0./s1 |
| Smiles | C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)OC)OC)OC.[Cl-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all