PENTAPIPERIUM METILSULFATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII Y8B7PF4062
EPA CompTox DTXSID80998133

Structure

InChI Key YGURFDXYQNOJCS-UHFFFAOYSA-M
Smiles O=C(OC1CC[N+](C)(C)CC1)C(C=2C=CC=CC2)C(C)CC.O=S(=O)([O-])OC
InChI
InChI=1/C19H30NO2.CH4O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5-6(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30NO2
Molecular Weight 415.2
AlogP 2.69
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 92.73
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 7681-80-3
NORMAN SUSDAT
FDA SRS Y8B7PF4062
PubChem 71367
CONTENTS