chempirical

N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

C23H49NO3SCAS 13177-41-8419.71 g/mol

Open in Covalent MOL file
N+SOOO−
Quaternary ammoniumSulfonic acid

Properties

Molecular formula
C23H49NO3S
Molar mass
419.71 g/mol
Exact mass
419.3433 Da
Melting point
280–285 °C (decomposes)
logP
6.26Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
21

Identifiers

CAS number
13177-41-8
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIKey
DIROHOMJLWMERM-UHFFFAOYSA-N
InChI
InChI=1S/C23H49NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27/h4-23H2,1-3H3

Weigh it out

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

Names and synonyms

19 names · show all
  • 1-Octadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt
  • Dimethyloctadecyl(3-sulfopropyl)ammonium hydroxide, inner salt
  • N-(Stearylamino)sulfobetaine
  • 3-(N-Octadecyl-N,N-dimethylammonio)propane-1-sulfonate
  • 3-(N,N-Dimethyl-N-octadecylammonio)propane-1-sulfonate
  • 3-(Octadecyldimethylammonio)-1-propanesulfonate
  • N-Stearyl-N,N-dimethyl-N-(3-sulfopropyl)ammonium betaine
  • SB 3-18
  • SB18
  • Sulfobetaine 18
  • 3-(N,N-Dimethylstearylammonio)propanesulfonate
  • 3-(Dimethyloctadecylammonio)propanesulfonate
  • 3-(N,N-Dimethyloctadecylammonio)propanesulfonate
  • Octadecyl 3-hydroxypropyl sulfobetaine
  • Sulfobetaine 3-18
  • Stearyldimethylsulfopropylbetaine
  • (3-(N,N-Dimethyloctadecylammonio)propanesulfonate)
  • 1-Octadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, inner salt
  • Ammonium, dimethyloctadecyl(3-sulfopropyl)-, hydroxide, inner salt

Work with N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

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

N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate14933-08-5100 % similar Zwittergent 3-1414933-09-6100 % similar N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate2281-11-0100 % similar Sodium decanesulfonate13419-61-961 % similar Sodium hexadecylsulfonate15015-81-361 % similar Sodium heptanesulfonate22767-50-661 % similar Sodium dodecylsulfonate2386-53-061 % similar Sodium hexanesulfonate2832-45-361 % similar

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

Elsewhere

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