THIHEXINOL METHYLBROMIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 03CPZ5439O

Structure

InChI Key VROKFRFJNZCFMH-UHFFFAOYSA-N
Smiles [Br-].C[N+](C)(C)C1CCC(CC1)C(O)(c2sccc2)c3sccc3
InChI
InChI=1S/C18H26NOS2/c1-19(2,3)15-10-8-14(9-11-15)18(20,16-6-4-12-21-16)17-7-5-13-22-17/h4-7,12-15,20H,8-11H2,1-3H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26N1O1S2
Molecular Weight 336.15
AlogP 4.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 7219-91-2
NORMAN SUSDAT
FDA SRS 03CPZ5439O
CONTENTS