1-Azoniabicyclo[2.2.2]octan-3-yl 2-(hydroxymethyl)-2-phenylbutanoate chloride
Basic information
- CAS
100700-30-9- Standard SMILES
CCC(CO)(C(=O)OC1C[NH+]2CCC1CC2)c1ccccc1.[Cl-]- InChIKey
VHUWXSHTUWIYBB-UHFFFAOYSA-N- Molecular formula
- C18H26ClNO3
- Average molar mass
- 339.9 g/mol
- Monoisotopic mass
- 339.1601214
Overview
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Names & identifiers
- Preferred name
- 1-Azoniabicyclo[2.2.2]octan-3-yl 2-(hydroxymethyl)-2-phenylbutanoate chloride
- IUPAC
- 1-azoniabicyclo[2.2.2]octan-3-yl 2-(hydroxymethyl)-2-phenylbutanoate chloride
Database identifiers
- CAS
100700-30-9- PubChem CID
- 57977
Properties
Computed structural properties
- Topological polar surface area
- 51 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 386
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Compound notes
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