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

Catalog	DGS14933085
CAS	14933-08-5
Structure
Synonyms	N,N-Dimethyl-1-N-(3-sulfopropyl)-1-dodecanaminium hydroxide, inner salt
IUPAC Name	3-[dodecyl(dimethyl)azaniumyl]propane-1-sulfonate
Molecular Weight	335.5
Molecular Formula	C17H37NO3S
Canonical SMILES	CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI	InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3
InChI Key	IZWSFJTYBVKZNK-UHFFFAOYSA-N
Melting Point	255 °C
Flash Point	>100 °C
Purity	≥98%
Solubility	≥30% (in water at 20 °C)
Appearance	White powder
Aggregation Number	(H₂O) ~ 55-87
Complexity	334
Conductance	<70 μS (10% solution in water)
Critical Micelle Concentration	(Solution: 20 mM Tris-HCl, pH 8.0, 0.1 M NaCl) ~ 2.8 mM (0.094%)
EC Number	239-002-3
Exact Mass	335.24941522
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
MDL Number	MFCD00036909
Monoisotopic Mass	335.24941522
pH	5-8 (1% solution in water)
Rotatable Bond Count	14
Topological Polar Surface Area	65.6 Ų
XLogP3-AA	5