BENZYL[2-HYDROXY-3-(TRIDECYLOXY)PROPYL]DIMETHYLAMMONIUM CHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30917399

Structure

InChI Key YKSKJDXOMJVTDH-UHFFFAOYSA-M
Smiles [Cl-].OC(COCCCCCCCCCCCCC)C[N+](C)(C)CC=1C=CC=CC1
InChI
InChI=1/C25H46NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-28-23-25(27)22-26(2,3)21-24-18-15-14-16-19-24;/h14-16,18-19,25,27H,4-13,17,20-23H2,1-3H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H46NO2
Molecular Weight 427.32
AlogP 2.96
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 29.46
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 93858-97-0
NORMAN SUSDAT
PubChem 3022713
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