(6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
PubChem CID: 1119124
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| Compound Synonyms | N-Methylglaucine, (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium, CHEMBL225852, (S)-N-methylglaucine, (S)-N-methylglaucine(1+), N-methyl-(S)-glaucine(1+), CHEMBL1182259, CHEBI:134213, cid_14262872, BDBM50209212, 1,2-dimethoxy-N,O,O-trimethylapomorphinium, (S)-1,2,9,10-tetramethoxy-6-methylaporphinium, (S)-1,2,9,10-tetramethoxy-6-methylaporphine(1+), 2533-94-0 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C22H28NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKHHFWJJIRCXHA-INIZCTEOSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.202 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.202 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.33749668888889 |
| Inchi | InChI=1S/C22H28NO4/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21/h10-12,16H,7-9H2,1-6H3/q+1/t16-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isopyrum Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients