chempirical

Behenyltrimethylammonium methosulfate

C26H57NO4SCAS 81646-13-1479.81 g/mol

Open in Covalent MOL file
N+OSOOO−
Quaternary ammonium

Properties

Molecular formula
C26H57NO4S
Molar mass
479.81 g/mol
Exact mass
479.4008 Da
logP
7.61Crippen estimate
Polar surface area
66.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
22

Identifiers

CAS number
81646-13-1
SMILES
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIKey
QIVLQXGSQSFTIF-UHFFFAOYSA-M
InChI
InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1

Weigh it out

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

Names and synonyms

6 names
  • 1-Docosanaminium, N,N,N-trimethyl-, methyl sulfate (1:1)
  • 1-Docosanaminium, N,N,N-trimethyl-, methyl sulfate
  • Docosyltrimethylammonium methyl sulfate
  • Behenyltrimethylammonium methyl sulfate
  • Incroquat BTQ 25C
  • Varisoft BTMS

Work with Behenyltrimethylammonium methosulfate

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 sulfate68214-07-358 % similar Caprylyltrimethylammonium chloride10108-86-850 % similar Decyltrimethylammonium chloride10108-87-950 % similar Dodecyltrimethylammonium bromide1119-94-450 % similar Tetradecyltrimethylammonium bromide1119-97-750 % similar Dodecyltrimethylammonium chloride112-00-550 % similar Cetrimonium chloride112-02-750 % similar Stearyltrimethylammonium chloride112-03-850 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook