Methyltricaprylylammonium bisulfate

C₂₅H₅₅NO₄SCAS 59158-14-4465.78 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 21

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.5% of notifiers

Aggregated from 65 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

4 names

1-Octanaminium, N-methyl-N,N-dioctyl-, sulfate (1:1)
Trioctylmethylammonium bisulfate
Methyltrioctylammonium hydrogen sulfate
Trioctylmethylammonium hydrogen sulfate

Work with Methyltricaprylylammonium 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Trioctylmethylammonium chloride5137-55-3Salt

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 Tridodecylmethylammonium chloride7173-54-853 % similar Tetramethylammonium hydrogen sulphate80526-82-548 % similar Tetraethylammonium hydrogen sulfate16873-13-547 % similar 1-Butyl-1-methylpyrrolidinium bromide93457-69-345 % similar

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

Elsewhere

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