Basic information
- Standard SMILES
C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1.O=P(O)(O)O- InChIKey
MCVUURBOSHQXMK-FERBBOLQSA-N- Molecular formula
- C21H30NO5P
- Average molar mass
- 407.4 g/mol
Overview
(S)-benproperine trihydrogen phosphate is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate.
Names & identifiers
- Preferred name
- (S)-benproperine trihydrogen phosphate
- IUPAC
- 1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
- English name
- (-)-(S)-Benproperinium dihydrogen phosphate
- Molecular formula
- C21H30NO5P
- Molecular weight
- 407.45
Names & synonyms
(S)-benproperine trihydrogen phosphate(S)-benproperine phosphateCHEBI:78394Q271478021-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine phosphate1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidinium dihydrogen phosphate(-)-(S)-Benproperinium dihydrogen phosphatePiperidine, 1-[1-methyl-2-[2-(phenylmethyl)phenoxy]ethyl]-, (S)-, phosphate (1:1)
Database identifiers
- CAS
124700-67-0- ChEBI
CHEBI:78394
Properties
Computed structural properties
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 370
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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