N-Octylsulfobetaine

C13H29NO3SCAS 15178-76-4279.44 g/mol

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

Properties

Molecular formula
C13H29NO3S
Molar mass
279.44 g/mol
Exact mass
279.1868 Da
logP
2.36Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
11

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
15178-76-4
SMILES
CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIKey
QZRAABPTWGFNIU-UHFFFAOYSA-N
InChI
InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3

Weigh it out

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

Names and synonyms

1 names
  • 3-(Dimethyl-octylazaniumyl)propane-1-sulfonate

Work with N-Octylsulfobetaine

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-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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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