2-[1-[6-(4-chlorophenyl)hexyl]-2-oxidanylidene-4-phenylsulfanyl-azetidin-1-ium-1-yl]ethanamide hydrate

Systemtic Name: 2-[1-[6-(4-chlorophenyl)hexyl]-2-oxidanylidene-4-phenylsulfanyl-azetidin-1-ium-1-yl]ethanamide hydrate Openeye Name: 2-[1-[6-(4-chlorophenyl)hexyl]-2-oxo-4-phenylsulfanyl-azetidin-1-ium-1-yl]acetamide hydrate CAS Name: 2-[1-[6-(4-chlorophenyl)hexyl]-2-oxo-4-(phenylthio)-1-azetidin-1-iumyl]acetamide hydrate IUPAC Name: 2-[1-[6-(4-chlorophenyl)hexyl]-2-oxo-4-phenylsulfanylazetidin-1-ium-1-yl]acetamide hydrate Traditional Name: 2-[1-[6-(4-chlorophenyl)hexyl]-2-keto-4-(phenylthio)azetidin-1-ium-1-yl]acetamide hydrate Formula: C23H30ClN2O3S+ MolecularWeight: 450.0139

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Descriptors Computed from Structure

Canonical SMILES:

C1C([N+](C1=O)(CCCCCCC2=CC=C(C=C2)Cl)CC(=O)N)SC3=CC=CC=C3.O

Isomeric SMILES

C1C([N+](C1=O)(CCCCCCC2=CC=C(C=C2)Cl)CC(=O)N)SC3=CC=CC=C3.O

InChI

InChI=1S/C23H27ClN2O2S.H2O/c24-19-13-11-18(12-14-19)8-4-1-2-7-15-26(17-21(25)27)22(28)16-23(26)29-20-9-5-3-6-10-20;/h3,5-6,9-14,23H,1-2,4,7-8,15-17H2,(H-,25,27);1H2/p+1