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

C21H45NO3SCAS 2281-11-0391.66 g/mol

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

Properties

Molecular formula
C21H45NO3S
Molar mass
391.66 g/mol
Exact mass
391.3120 Da
logP
5.48Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
19

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
2281-11-0
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIKey
TUBRCQBRKJXJEA-UHFFFAOYSA-N
InChI
InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3

Weigh it out

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

Names and synonyms

27 names · show all
  • 1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, inner salt
  • Ammonium, hexadecyldimethyl(3-sulfopropyl)-, hydroxide, inner salt
  • 1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt
  • Hexadecyldimethyl(3-sulfopropyl)ammonium hydroxide, inner salt
  • 3-(N-Hexadecyl-N,N-dimethylammonio)propane-1-sulfonate
  • 3-(N,N-Dimethyl-N-hexadecylammonio)propane-1-sulfonate
  • 3-(Hexadecyldimethylammonium)-1-sulfopropane betaine
  • 3-(Dimethylhexadecylammonio)propanesulfonate
  • 3-(Hexadecyldimethylammonio)propanesulfonate
  • 3-(Hexadecyldimethylammonio)propane-1-sulfonate
  • Zwittergent 3-16
  • SB 3-16
  • SB16
  • 3-[N-(Hexadecyl)-N,N-dimethylamino]propane-1-sulfonate
  • 3-(N,N-Dimethylpalmitylammonium)propanesulfonate
  • Sulfobetaine 16
  • NSC 628322
  • 3-Cetyldimethylammonium-1-propanesulfonate
  • HPS
  • 3-(N,N-Dimethylpalmitylammonio)propanesulfonate inner salt
  • PAPS
  • DPAPS
  • 3-(N,N-Dimethylpalmitylammonio)propanesulfonate
  • C 16APS
  • C16APS
  • N-Palmityl sulfobetaine
  • Sulfobetaine 3-16

Work with N-Hexadecyl-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-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate13177-41-8100 % similar N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate14933-08-5100 % similar Zwittergent 3-1414933-09-6100 % similar Zwittergent 31015163-36-7100 % similar N-Octylsulfobetaine15178-76-4100 % similar Sodium decanesulfonate13419-61-961 % similar Sodium hexadecylsulfonate15015-81-361 % similar Sodium heptanesulfonate22767-50-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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