1-[[(2S)-6-fluoranyl-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl]methyl]-4-pyridin-1-ium-2-yl-piperazin-1-ium

Systemtic Name: 1-[[(2S)-6-fluoranyl-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl]methyl]-4-pyridin-1-ium-2-yl-piperazin-1-ium Openeye Name: 1-[[(2S)-6-fluoro-2-(3-thienyl)-4H-1,3-benzodioxin-8-yl]methyl]-4-pyridin-1-ium-2-yl-piperazin-1-ium CAS Name: 1-[[(2S)-6-fluoro-2-(3-thiophenyl)-4H-1,3-benzodioxin-8-yl]methyl]-4-(2-pyridin-1-iumyl)piperazin-1-ium IUPAC Name: 1-[[(2S)-6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl]methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium Traditional Name: 1-[[(2S)-6-fluoro-2-(3-thienyl)-4H-1,3-benzodioxin-8-yl]methyl]-4-pyridin-1-ium-2-yl-piperazin-1-ium Formula: C22H24FN3O2S+2 MolecularWeight: 413.508263

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C3C(=CC(=C2)F)COC(O3)C4=CSC=C4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CN(CC[NH+]1CC2=C3C(=CC(=C2)F)CO[C@@H](O3)C4=CSC=C4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C22H22FN3O2S/c23-19-11-17(13-25-6-8-26(9-7-25)20-3-1-2-5-24-20)21-18(12-19)14-27-22(28-21)16-4-10-29-15-16/h1-5,10-12,15,22H,6-9,13-14H2/p+2/t22-/m0/s1