2-HEPTADECYL-1-METHYL-1H-BENZIMIDAZOLE METHYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID1071791

Structure

InChI Key XMDZJBIDPCECHF-UHFFFAOYSA-M
Smiles O=S(=O)([O-])OC.N=1C=2C=CC=CC2N(C1CCCCCCCCCCCCCCCCC)C
InChI
InChI=1/C25H42N2.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26-23-20-18-19-21-24(23)27(25)2;1-5-6(2,3)4/h18-21H,3-17,22H2,1-2H3;1H3,(H,2,3,4)/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H42N2
Molecular Weight 481.31
AlogP 7.08
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 17.0
Polar Surface Area 84.25
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 68867-65-2
NORMAN SUSDAT
PubChem 111670
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