Benzethonium hydroxide

Catalog	DGS498771
CAS	498-77-1
Structure
Synonyms	Sanizol
IUPAC Name	benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
Molecular Weight	429.64
Molecular Formula	C27H43NO3
InChI	InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
InChI Key	SIYLLGKDQZGJHK-UHFFFAOYSA-N
Flash Point	11ºC
Purity	96%
Complexity	466
EC Number	684-540-8
Exact Mass	412.321554582
Formal Charge	1
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
Monoisotopic Mass	412.321554582
Rotatable Bond Count	12
Storage Conditions	2-8°C
Topological Polar Surface Area	18.5 Ų
XLogP3-AA	6.7