Palmatine iodide
PubChem CID: 3083876
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| Compound Synonyms | palmatine iodide, UNII-REY4ILD57Z, REY4ILD57Z, 4880-79-9, PALMATINE IODIDE [MI], 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo(a,g)quinolizinium hydriodide, Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, hydriodide, Berbinium, 7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxy-, iodide, 2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium iodide, DIBENZO(A,G)QUINOLIZINIUM, 5,6-DIHYDRO-2,3,9,10-TETRAMETHOXY-, IODIDE (1:1), CHEMBL510114, DTXSID30964121, AKOS000277359, Q27288085 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCC[n+]c-c6cc%10OC)))))cccc6)cOC))ccc6))OC.[I-] |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium, iodide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22INO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 |
| Inchi Key | VUGARESHFWNHTD-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | palmatine iodide |
| Esol Class | Moderately soluble |
| Functional Groups | [I-], cOC, c[n+](c)C |
| Compound Name | Palmatine iodide |
| Exact Mass | 479.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.059 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 479.3 |
| 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/C21H22NO4.HI/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, /h5-6,9-12H,7-8H2,1-4H3, 1H/q+1, /p-1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[I-] |
| 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 Jateorhiza Palmata (Plant) Rel Props:Reference:ISBN:9788172360481