Benzeneethanaminium, N,N-dimethyl-N-octadecyl-, 4-methylbenzenesulfonate (1:1)
Basic information
- CAS
83890-42-0- Standard SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
RNZDMOKIKRLRSX-UHFFFAOYSA-M- Molecular formula
- C35H59NO3S
- Average molar mass
- 573.9 g/mol
- Monoisotopic mass
- 573.42156592
Overview
structure given in first source
Names & identifiers
- Preferred name
- Benzeneethanaminium, N,N-dimethyl-N-octadecyl-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- dimethyl-octadecyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate
- English name
- dimethyl(octadecyl)phenethylammonium toluene-p-sulphonate
- Molecular formula
- C35H59NO3S
- Molecular weight
- 573.91286
Names & synonyms
Stearylphenylethyldimethylammonium tosylate83890-42-0DTXSID10232779Stearyl(phenylethyl)dimethylammonium tosylateSPDAT compoundRefChem:916879DTXCID90155270Benzeneethanaminium, N,N-dimethyl-N-octadecyl-, 4-methylbenzenesulfonate (1:1)281-176-8EINECS 281-176-8SCHEMBL6231998Dimethyl(octadecyl)phenethylammonium toluene-p-sulphonate
Show more names
RNZDMOKIKRLRSX-UHFFFAOYSA-MNS00060999N,N-Dimethyl-N-(2-phenylethyl)octadecan-1-aminium 4-methylbenzene-1-sulfonate
Database identifiers
- CAS
83890-42-0- PubChem CID
- 174346
- DTXSID
DTXSID10232779- EC Number
- 281-176-8
Properties
Computed structural properties
- Topological polar surface area
- 65.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 20
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 522
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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