4-[2-(4-fluoranylphenoxy)ethyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[2-(4-fluoranylphenoxy)ethyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[2-(4-fluorophenoxy)ethyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[2-(4-fluorophenoxy)ethyl]-1-[[4-(methylthio)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[2-(4-fluorophenoxy)ethyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-[2-(4-fluorophenoxy)ethyl]-1-[4-(methylthio)benzyl]-1,4-diazepan-1-ium-5-one Formula: C21H26FN2O2S+ MolecularWeight: 389.506743

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=C(C=C3)F

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=C(C=C3)F

InChI

InChI=1S/C21H25FN2O2S/c1-27-20-8-2-17(3-9-20)16-23-11-10-21(25)24(13-12-23)14-15-26-19-6-4-18(22)5-7-19/h2-9H,10-16H2,1H3/p+1