Hexadecyltrimethylammonium p-toluenesulfonate

Catalog	DGS138329
CAS	138-32-9
Structure
Synonyms	Cetyltrimethylammonium p-toluenesulfonate
IUPAC Name	hexadecyl(trimethyl)azanium;4-methylbenzenesulfonate
Molecular Weight	455.74
Molecular Formula	C26H49NO3S
InChI	InChI=1S/C19H42N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key	MZMRZONIDDFOGF-UHFFFAOYSA-M
Melting Point	245-250 °C
Purity	≥98%
Appearance	Powder
Complexity	374
EC Number	205-324-8
Exact Mass	455.34331560
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
MDL Number	MFCD00061383
Monoisotopic Mass	455.34331560
Rotatable Bond Count	15
Topological Polar Surface Area	65.6 Ų