3-(Dimethyl(octadecyl)ammonio)propane-1-sulfonate

Catalog Number	ACM13177418-2
CAS	13177-41-8
Structure
Synonyms	3-[Dimethyl(octadecyl)aminio]-1-propanesulfonate
Molecular Weight	419.7
Molecular Formula	C23H49NO3S
Canonical SMILES	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
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
Purity	97%+
Complexity	416
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	419.3433156
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Monoisotopic Mass	419.3433156
Physical State	Solid
Rotatable Bond Count	20
Topological Polar Surface Area	65.6 Ų

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