12-Methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
PubChem CID: 430162
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| Compound Synonyms | CHEMBL2008088, NCI60_002193 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C21H22NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIRTUANNSSIDGZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 12-Methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.155 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.083380461538463 |
| Inchi | InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1 |
| Smiles | C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients