3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
Basic information
- CAS
6912-76-1- Standard SMILES
C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2- InChIKey
PIPAJLPNWZMYQA-UHFFFAOYSA-N- Molecular formula
- C18H26NO3+
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.19126869
Names & identifiers
- Preferred name
- 3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
- IUPAC
- (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Names & synonyms
DTXSID508589776912-76-13-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octaneRefChem:1066705DTXCID601970263-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octanePrestwick0_000900Prestwick1_000900Prestwick2_000900ChemDiv3_006000Lopac0_000030
Show more names
Lopac0_000052CHEMBL63452SCHEMBL824874SPBio_002929CHEMBL1179176atropine methyl bromide [M+H]+PIPAJLPNWZMYQA-UHFFFAOYSA-HMS1490A16
Database identifiers
- CAS
6912-76-1- PubChem CID
- 5861
- DTXSID
DTXSID50858977- ChEMBL
CHEMBL1179176- Nikkaji
- J238.075G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 1
- Complexity
- 387
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Related reactions
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Compound notes
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