1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXODOCOSYL)AMINO]-, ETHYL SULFATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID1071749

Structure

InChI Key HYOACBWUKAVJAD-UHFFFAOYSA-O
Smiles CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCO[S]([O-])(=O)=O
InChI
InChI=1S/C29H60N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h5-28H2,1-4H3;2H2,1H3,(H,3,4,5)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H61N2O1
Molecular Weight 578.47
AlogP 7.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 27.0
Polar Surface Area 99.02
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 68797-65-9
NORMAN SUSDAT
PubChem 111607
ChemSpider 100119.0
CONTENTS