trans-Canadine-N-oxide
Basic information
- CAS
86639-35-2- Standard SMILES
COc1ccc2c(c1OC)C[N+]1([O-])CCc3cc4c(cc3C1C2)OCO4- InChIKey
FCFHJJYTYOPPEM-UHFFFAOYSA-N- Molecular formula
- C20H21NO5
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.14197277
Names & identifiers
- Preferred name
- trans-Canadine-N-oxide
- IUPAC
- 16,17-dimethoxy-13-oxido-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
Names & synonyms
NSC30546686639-35-2trans-Canadine-N-oxide4H-Berberine N-oxideTetrahydroberberine N-oxideMLS000697691CHEMBL11697SCHEMBL2742634DTXSID30316646FCFHJJYTYOPPEM-UHFFFAOYSA-NHMS2219M06HMS3332F05
Show more names
NSC-305466SMR0004455939,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline 7-oxide #9,10-Dimethoxy-7-oxo-5,6,7,8,13,13a-hexahydro-2H-7lambda~5~-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline
Database identifiers
- CAS
86639-35-2- PubChem CID
- 328042
- DTXSID
DTXSID30316646- ChEMBL
CHEMBL11697- Nikkaji
- J958.650D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 532
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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