chempirical

Trioctylmethylammonium bisulfate

C25H55NO4SCAS 59158-14-4465.78 g/mol

Open in Covalent MOL file
N+OSOO−OH
Quaternary ammonium

Properties

Molecular formula
C25H55NO4S
Molar mass
465.78 g/mol
Exact mass
465.3852 Da
Density
0.91 g/mL
logP
7.52Crippen estimate
Polar surface area
77.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
21

Identifiers

CAS number
59158-14-4
SMILES
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])O
InChIKey
MWSPFHZPVVWJCO-UHFFFAOYSA-M
InChI
InChI=1S/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

3 names
  • 1-Octanaminium, N-methyl-N,N-dioctyl-, sulfate (1:1)
  • Methyltrioctylammonium hydrogen sulfate
  • Trioctylmethylammonium hydrogen sulfate

Work with Trioctylmethylammonium bisulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cetyltrimethylammonium hydrogen sulfate68214-07-376 % similar Tetrahexylammonium hydrogen sulfate32503-34-775 % similar Tetrabutylammonium hydrogen sulfate32503-27-864 % similar Tetrapropylammonium hydrogen sulfate56211-70-258 % similar Trioctylmethylammonium chloride5137-55-353 % similar Tridodecylmethylammonium chloride7173-54-853 % similar Tetramethylammonium hydrogen sulfate80526-82-548 % similar Tetraethylammonium hydrogen sulfate16873-13-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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