Menisperine chloride
PubChem CID: 30357
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| Compound Synonyms | Menisperine chloride, 20911-73-3, 6a-alpha-APORPHINIUM, 11-HYDROXY-1,2,10-TRIMETHOXY-6-METHYL-, CHLORIDE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COccccc-ccOC))cOC))ccc6CC%10)[N+]C)C)CC6))))))))))c6O.[Cl-] |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol, chloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26ClNO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Inchi Key | PAEPOVLQEIALGP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isocorydine methochloride |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, [Cl-], cO, cOC |
| Compound Name | Menisperine chloride |
| Exact Mass | 391.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.155 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 391.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H25NO4.ClH/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19, /h6-7,11,14H,8-10H2,1-5H3, 1H |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C.[Cl-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
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