Basic information
- CAS
101699-48-3- Standard SMILES
CCC(C)C(C(=O)OCC(C)(C)C[N+](C)(C)C)c1ccccc1.[Br-]- InChIKey
HCFPYCTUHPARQY-UHFFFAOYSA-M- Molecular formula
- C20H34BrNO2
- Average molar mass
- 400.4 g/mol
- Monoisotopic mass
- 399.17729
Names & identifiers
- Preferred name
- Ammonium, (2,2-dimethyl-3-hydroxypropyl)trimethyl-, bromide, 3-methyl-2-phenylvalarate
- IUPAC
- [2,2-dimethyl-3-(3-methyl-2-phenylpentanoyl)oxypropyl]-trimethylazanium bromide
- English name
- (3-Hydroxy-2,2-dimethylpropyl)trimethylammonium bromide, 3-methyl-2-ph enylvalerate
- Molecular formula
- C20H34BrNO2
- Molecular weight
- 400.39346
Names & synonyms
101699-48-3C 42861-Propanaminium, 2,2-dimethyl-3-((3-methyl-2-phenylvaleryl)oxy)-N,N,N-trimethyl-, bromideAmmonium, (2,2-dimethyl-3-hydroxypropyl)trimethyl-, bromide, 3-methyl-2-phenylvalarate(3-Hydroxy-2,2-dimethylpropyl)trimethylammonium bromide, 3-methyl-2-phenylvalerateRefChem:318691DTXSID70906500[2,2-dimethyl-3-(3-methyl-2-phenylpentanoyl)oxypropyl]-trimethylazanium;bromideN,N,N,2,2-pentamethyl-3-[(3-methyl-2-phenylpentanoyl)oxy]propan-1-aminium bromide(3-Hydroxy-2,2-dimethylpropyl)trimethylammonium bromide, 3-methyl-2-ph enylvalerate
Database identifiers
- CAS
101699-48-3- PubChem CID
- 58736
- DTXSID
DTXSID70906500
Properties
Computed structural properties
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 364
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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