1-[2-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone

Systemtic Name: 1-[2-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone Openeye Name: 1-[2-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone CAS Name: 1-[2-[(2S)-2-hydroxy-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propoxy]phenyl]ethanone IUPAC Name: 1-[2-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone Traditional Name: 1-[2-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone Formula: C20H27N3O3+2 MolecularWeight: 357.44668

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=CC=C1OCC(C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O

Isomeric SMILES

CC(=O)C1=CC=CC=C1OC[C@H](C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O

InChI

InChI=1S/C20H25N3O3/c1-16(24)18-6-2-3-7-19(18)26-15-17(25)14-22-10-12-23(13-11-22)20-8-4-5-9-21-20/h2-9,17,25H,10-15H2,1H3/p+2/t17-/m0/s1