1-PROPANESULFONIC ACID, 3-CHLORO-2-HYDROXY-, MONOSODIUM SALT, REACTION PRODUCTS WITH (Z)-2-(8-HEPTADECENYL)-4,5-DIHYDRO-1H-IMIDAZOLE-1-ETHANOL

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 5XM85C1O68
EPA CompTox DTXSID10887187

Structure

InChI Key DUBMDSWYBNNLDT-GQCTYLIASA-N
Smiles [Na+].CCCCCCCCCC(CCCCC=CC)C1=NCCN1CCO.OC(CCl)C[S]([O-])(=O)=O
InChI
InChI=1S/C22H42N2O/c1-3-5-7-9-10-12-14-16-21(15-13-11-8-6-4-2)22-23-17-18-24(22)19-20-25/h4,6,21,25H,3,5,7-20H2,1-2H3/b6-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H42N2O1
Molecular Weight 350.33
AlogP 5.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 16.0
Polar Surface Area 35.83
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 64283-57-4
NORMAN SUSDAT
FDA SRS 5XM85C1O68
CONTENTS