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

Systemtic Name: 1-[4-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone Openeye Name: 1-[4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone CAS Name: 1-[4-[(2S)-2-hydroxy-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propoxy]phenyl]ethanone IUPAC Name: 1-[4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]ethanone Traditional Name: 1-[4-[(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=C(C=C1)OCC(C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O3/c1-16(24)17-5-7-19(8-6-17)26-15-18(25)14-22-10-12-23(13-11-22)20-4-2-3-9-21-20/h2-9,18,25H,10-15H2,1H3/p+2/t18-/m0/s1