Dihydropalmatinium hydroxide
PubChem CID: 176714
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dihydropalmatinium hydroxide, 98192-23-5, 8,13-Dihydropalmatinium hydroxide, DTXSID70243503 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | COcccCC[N+]=Cc6cc%10OC)))))CccC6)cOC))ccc6))OC.[OH-] |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9,10-tetramethoxy-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium, hydroxide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H25NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1=[N+](CCc3ccccc31)C2 |
| Inchi Key | SGPMZDQGKCDLED-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dihydropalmatinium hydroxide |
| Esol Class | Soluble |
| Functional Groups | [OH-], cC(C)=[N+](C)C, cOC |
| Compound Name | Dihydropalmatinium hydroxide |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 371.4 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24NO4.H2O/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4, /h5-6,10-11H,7-9,12H2,1-4H3, 1H2/q+1, /p-1 |
| Smiles | COC1=C(C2=C(CC3=[N+](C2)CCC4=CC(=C(C=C43)OC)OC)C=C1)OC.[OH-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Chitria (Plant) Rel Props:Reference:ISBN:9788172362089