Sulfobetaine-16

Catalog	DGS2281110
CAS	2281-11-0
Structure
Synonyms	3-(N,N-Dimethylpalmitylammonio)propanesulfonate
IUPAC Name	3-[hexadecyl(dimethyl)azaniumyl]propane-1-sulfonate
Molecular Weight	391.6
Molecular Formula	C21H45NO3S
InChI	InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3
InChI Key	TUBRCQBRKJXJEA-UHFFFAOYSA-N
Melting Point	242 °C
Flash Point	110 °C
Purity	≥98%
Solubility	≥30% (in water at 20 °C)
Appearance	White powder
Complexity	389
Conductance	<70 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 10-60 mM
Exact Mass	391.31201547
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Monoisotopic Mass	391.31201547
pH	5-8 (1% solution in water)
Rotatable Bond Count	18
Storage Conditions	Room temperature
Topological Polar Surface Area	65.6 Ų
XLogP3-AA	7.2