BENZYL(HEXADECYL)BIS(2-HYDROXYPROPYL)AMMONIUM CHLORIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00886740

Structure

InChI Key XURDIXCMWFXRBV-UHFFFAOYSA-M
Smiles [Cl-].OC(C)C[N+](CC=1C=CC=CC1)(CCCCCCCCCCCCCCCC)CC(O)C
InChI
InChI=1/C29H54NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-27(2)31,25-28(3)32)26-29-21-18-17-19-22-29;/h17-19,21-22,27-28,31-32H,4-16,20,23-26H2,1-3H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H54NO2
Molecular Weight 483.38
AlogP 4.25
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 21.0
Polar Surface Area 40.46
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 65151-48-6
NORMAN SUSDAT
PubChem 103275
CONTENTS