Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-M-tolyl)oxy)ethoxy)ethyl)ammonium chloride
Basic information
- CAS
15716-02-6- Standard SMILES
Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C.[Cl-]- InChIKey
WYWSKWZUWZLELX-UHFFFAOYSA-M- Molecular formula
- C28H44ClNO2
- Average molar mass
- 462.1 g/mol
- Monoisotopic mass
- 461.3060573
Names & identifiers
- Preferred name
- Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-M-tolyl)oxy)ethoxy)ethyl)ammonium chloride
- IUPAC
- benzyl-dimethyl-[2-[2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
- English name
- Diisobutyl cresoxyethoxyethyl dimethyl benzyl ammonium chloride
- Molecular formula
- C28H44ClNO2
- Molecular weight
- 462.12
Names & synonyms
15716-02-63-Methylbenzethonium chlorideUNII-Q827QV2C17Q827QV2C17Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-M-tolyl)oxy)ethoxy)ethyl)ammonium chlorideDSSTox_CID_15708DSSTox_RID_79266DSSTox_GSID_35708Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(3-methyl-4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chlorideN-benzyl-N,N-dimethyl-2-(2-(3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium chlorideSCHEMBL1652001CHEMBL2356578
Show more names
Diisobutyl cresoxyethoxyethyl dimethyl benzyl ammonium chloride
DTXSID30872313WYWSKWZUWZLELX-UHFFFAOYSA-MTox21_113530Tox21_301446Tox21_113530_1NCGC00016789-06NCGC00255508-01benzyl-dimethyl-[2-[2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 502
Physicochemical properties
- FDA UNII
- 827 QV2C17 · Q827QV2C17
- EPA Substance Registry System
- 3 · 3-Methylbenzethonium chloride (15716-02-6)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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