1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone Openeye Name: 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone CAS Name: 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-[(4-nitrophenyl)thio]ethanone IUPAC Name: 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-(4-nitrophenyl)sulfanylethanone Traditional Name: 1-[4-(4-fluorobenzyl)-1,4-diazepan-4-ium-1-yl]-2-[(4-nitrophenyl)thio]ethanone Formula: C20H23FN3O3S+ MolecularWeight: 404.478323

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)F

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)F

InChI

InChI=1S/C20H22FN3O3S/c21-17-4-2-16(3-5-17)14-22-10-1-11-23(13-12-22)20(25)15-28-19-8-6-18(7-9-19)24(26)27/h2-9H,1,10-15H2/p+1