4-[(3-fluorophenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(3-fluorophenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(3-fluorophenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-fluorophenyl)methyl]-1-[[4-(methylthio)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(3-fluorophenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(3-fluorobenzyl)-1-[4-(methylthio)benzyl]-1,4-diazepan-1-ium-5-one Formula: C20H24FN2OS+ MolecularWeight: 359.480763

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)F

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)F

InChI

InChI=1S/C20H23FN2OS/c1-25-19-7-5-16(6-8-19)14-22-10-9-20(24)23(12-11-22)15-17-3-2-4-18(21)13-17/h2-8,13H,9-12,14-15H2,1H3/p+1