HEXADECYLTRIMETHYLAMMONIUM TOLUENE-P-SULPHONATE

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Keyword(s): Food Contact Chemicals ; Plastic additives
Molecule Category Salt-form

Structure

InChI Key MZMRZONIDDFOGF-UHFFFAOYSA-M
Smiles CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
InChI
InChI=1/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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H49NO3S
Molecular Weight 455.34
AlogP 7.07
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 16.0
Polar Surface Area 57.2
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 138-32-9
NORMAN SUSDAT
CONTENTS