Basic information
- CAS
15803-80-2- Standard SMILES
CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1.O=S(=O)([O-])O- InChIKey
BWGIFBYVAZDWGB-UHFFFAOYSA-M- Molecular formula
- C19H31NO6S
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.18720888
Names & identifiers
- Preferred name
- Pentapiperium hydrogen sulfate
- IUPAC
- (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;hydrogen sulfate
Names & synonyms
Pentapiperium hydrogen sulfateLPS8X8CJ4E15803-80-2Piperidinium, 1,1-dimethyl-4-((3-methyl-1-oxo-2-phenylpentyl)oxy)-, sulfate (1:1)UNII-LPS8X8CJ4EDTXSID00935848Q272831151,1-Dimethyl-4-[(3-methyl-2-phenylpentanoyl)oxy]piperidin-1-ium hydrogen sulfate
Database identifiers
- CAS
15803-80-2- PubChem CID
- 27489
- DTXSID
DTXSID00935848- UNII
- LPS8X8CJ4E
Properties
Computed structural properties
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 426
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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