Basic information
- CAS
3784-89-2- Standard SMILES
C[N+]1(CC(=O)c2ccccc2)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Cl-]- InChIKey
NMWOUJTUPILZRV-UHFFFAOYSA-M- Molecular formula
- C24H28ClNO4
- Average molar mass
- 429.9 g/mol
- Monoisotopic mass
- 429.1706861
Names & identifiers
- Preferred name
- (8-Methyl-8-phenacyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate chloride
- IUPAC
- (8-methyl-8-phenacyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate chloride
- English name
- Phenactropinium chloride
- Molecular formula
- C24H28NO4.Cl
- Molecular weight
- 429.94
Names & synonyms
3784-89-23-{[Hydroxy(phenyl)acetyl]oxy}-8-methyl-8-(2-oxo-2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-ium chlorideDTXSID90958869NS00124931PhenactropiniumPhenactropinium chloride3-[Hydroxy(phenyl)acetoxy]-8-methyl-8-(2-oxo-2-phenylethyl)-8-azoniabicyclo[3.2.1]octane(8-methyl-8-phenacyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate chloride(8-methyl-8-phenacyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenyl-ethanoate chloride2-hydroxy-2-phenyl-acetic acid (8-methyl-8-phenacyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester chloride
Database identifiers
- CAS
3784-89-2- PubChem CID
- 19609
- DTXSID
DTXSID90958869
Properties
Computed structural properties
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 580
Physicochemical properties
- Melting point
- 195 · 195-197°
- FDA UNII
- 43 P9Q83UFF · 43P9Q83UFF
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
2A PharmaChem USA[email protected]
Leancare Ltd.[email protected]
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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