3-BENZYL-1-DODECYL-2-METHYL-1H-IMIDAZOLIUM CHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80943360

Structure

InChI Key QGDOHWWGCVCWLK-UHFFFAOYSA-N
Smiles [Cl-].C=1C=CC(=CC1)CN2C=C[NH+](CCCCCCCCCCCC)C2C
InChI
InChI=1/C23H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-24-19-20-25(22(24)2)21-23-16-13-12-14-17-23;/h12-14,16-17,19-20,22H,3-11,15,18,21H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H38N2
Molecular Weight 378.28
AlogP 6.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 6.48
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 21054-72-8
NORMAN SUSDAT
PubChem 21116426
CONTENTS