n-Octadecyl-N,N-Dimethyl-3-ammonio-1-propanesulfonate

Catalog	DGS13177418
CAS	13177-41-8
Structure
Synonyms	3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate
IUPAC Name	3-[dimethyl(octadecyl)azaniumyl]propane-1-sulfonate
Molecular Weight	419.7
Molecular Formula	C23H49NO3S
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
InChI Key	DIROHOMJLWMERM-UHFFFAOYSA-N
Melting Point	257-260 °C (dec.) (lit.)
Flash Point	110 °C
Purity	≥98%
Appearance	White powder
Complexity	416
EC Number	236-124-9
Exact Mass	419.34331560
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Monoisotopic Mass	419.34331560
Rotatable Bond Count	20
Topological Polar Surface Area	65.6 Ų
XLogP3-AA	8.3