DIMETHYL(OCTADECYL)PHENETHYLAMMONIUM TOLUENE-P-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10232779

Structure

InChI Key RNZDMOKIKRLRSX-UHFFFAOYSA-M
Smiles O=S(=O)([O-])C1=CC=C(C=C1)C.C=1C=CC(=CC1)CC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChI
InChI=1/C28H52N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;1-6-2-4-7(5-3-6)11(8,9)10/h19-21,23-24H,4-18,22,25-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H52N
Molecular Weight 573.42
AlogP 9.47
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 21.0
Polar Surface Area 57.2
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 83890-42-0
NORMAN SUSDAT
PubChem 174346
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