Basic information
- Standard SMILES
CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12- InChIKey
YBCNXCRZPWQOBR-UHFFFAOYSA-N- Molecular formula
- C21H30NO4+
- Average molar mass
- 360.5 g/mol
- Monoisotopic mass
- 360.21748344
Names & identifiers
- Preferred name
- Butylscopolamine BR
- IUPAC
- (9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate
Names & synonyms
Butylscopolamine BRCHEMBL21823NCGC00163224-01SCHEMBL155102CHEMBL1178342DTXSID80859290BDBM50015725NCGC00162344-01NCGC00162344-109-Butyl-7-(3-hydroxy-2-phenyl-propionyloxy)-9-methyl-3-oxa-9-azonia-tricyclo[3.3.1.0*2,4*]nonane; bromide(N-butyl scopolamine bromide)9-Butyl-7-(3-hydroxy-2-phenyl-propionyloxy)-9-methyl-3-oxa-9-azonia-tricyclo[3.3.1.0*2,4*]nonane; bromide(scopolamine butyl bromide)9-Butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
Database identifiers
- PubChem CID
- 3636
- DTXSID
DTXSID80859290- ChEMBL
CHEMBL1178342、CHEMBL21823
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 500
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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