[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone

Systemtic Name: [4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone Openeye Name: [4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone CAS Name: [4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[4-(methylthio)-3-nitrophenyl]methanone IUPAC Name: [4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone Traditional Name: [4-(4-fluorobenzyl)-1,4-diazepan-4-ium-1-yl]-[4-(methylthio)-3-nitro-phenyl]methanone Formula: C20H23FN3O3S+ MolecularWeight: 404.478323

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F)[N+](=O)[O-]

InChI

InChI=1S/C20H22FN3O3S/c1-28-19-8-5-16(13-18(19)24(26)27)20(25)23-10-2-9-22(11-12-23)14-15-3-6-17(21)7-4-15/h3-8,13H,2,9-12,14H2,1H3/p+1