2-[4-(4-fluorophenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]-1-thiomorpholin-4-yl-ethanone

Systemtic Name: 2-[4-(4-fluorophenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]-1-thiomorpholin-4-yl-ethanone Openeye Name: 2-[4-(4-fluorophenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]-1-thiomorpholino-ethanone CAS Name: 2-[4-(4-fluorophenyl)-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]phenoxy]-1-thiomorpholin-4-ylethanone IUPAC Name: 2-[4-(4-fluorophenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]-1-thiomorpholin-4-ylethanone Traditional Name: 2-[4-(4-fluorophenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]-1-thiomorpholino-ethanone Formula: C28H33FN4O2S+2 MolecularWeight: 508.650623

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C(C=CC(=C2)C3=CC=C(C=C3)F)OCC(=O)N4CCSCC4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CN(CC[NH+]1CC2=C(C=CC(=C2)C3=CC=C(C=C3)F)OCC(=O)N4CCSCC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C28H31FN4O2S/c29-25-7-4-22(5-8-25)23-6-9-26(35-21-28(34)33-15-17-36-18-16-33)24(19-23)20-31-11-13-32(14-12-31)27-3-1-2-10-30-27/h1-10,19H,11-18,20-21H2/p+2