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

Catalog	DGS14933096
CAS	14933-09-6
Structure
Synonyms	Dimethyl(3-sulfopropyl) tetradecyl-ammonium hydroxide, inner salt
IUPAC Name	3-[dimethyl(tetradecyl)azaniumyl]propane-1-sulfonate
Molecular Weight	363.6
Molecular Formula	C19H41NO3S
Canonical SMILES	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI	InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3
InChI Key	BHATUINFZWUDIX-UHFFFAOYSA-N
Melting Point	246-248 °C
Flash Point	110 °C
Purity	≥98%
Solubility	≥30% (in water at 20 °C)
Appearance	White shiny powder
Aggregation Number	(H₂O) ~ 83-130
Complexity	361
Conductance	<70 μS (10% solution in water)
Critical Micelle Concentration	(H₂O) ~ 0.16 mM
EC Number	239-003-9
Exact Mass	363.28071534
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Monoisotopic Mass	363.28071534
pH	5-8 (1% solution in water)
Rotatable Bond Count	16
Topological Polar Surface Area	65.6 Ų
XLogP3-AA	6.1