Basic information
- Standard SMILES
COc1cc2c(cc1O)-c1c(C)c3ccc4c(c3c[n+]1CC2)OCO4- InChIKey
WGSMVBQMRKGVJX-UHFFFAOYSA-O- Molecular formula
- C20H18NO4+
- Average molar mass
- 336.4 g/mol
Names & identifiers
- Preferred name
- Dehydroisoapocavidine
- IUPAC
- 17-methoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-ol
Names & synonyms
dehydroisoapocavidineCHEMBL3139877SCHEMBL30473247WGSMVBQMRKGVJX-UHFFFAOYSA-O
Database identifiers
- PubChem CID
- 9974201
- ChEMBL
CHEMBL3139877- Nikkaji
- J2.289.638E
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 1
- Complexity
- 502
Related reactions
1 records
Compound notes
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