1-[4-[4-[(2S)-2-oxidanyl-3-(4-phenoxyphenoxy)propyl]piperazin-4-ium-1-yl]phenyl]ethanone

Systemtic Name: 1-[4-[4-[(2S)-2-oxidanyl-3-(4-phenoxyphenoxy)propyl]piperazin-4-ium-1-yl]phenyl]ethanone Openeye Name: 1-[4-[4-[(2S)-2-hydroxy-3-(4-phenoxyphenoxy)propyl]piperazin-4-ium-1-yl]phenyl]ethanone CAS Name: 1-[4-[4-[(2S)-2-hydroxy-3-(4-phenoxyphenoxy)propyl]-1-piperazin-4-iumyl]phenyl]ethanone IUPAC Name: 1-[4-[4-[(2S)-2-hydroxy-3-(4-phenoxyphenoxy)propyl]piperazin-4-ium-1-yl]phenyl]ethanone Traditional Name: 1-[4-[4-[(2S)-2-hydroxy-3-(4-phenoxyphenoxy)propyl]piperazin-4-ium-1-yl]phenyl]ethanone Formula: C27H31N2O4+ MolecularWeight: 447.54604

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)CC(COC3=CC=C(C=C3)OC4=CC=CC=C4)O

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)C[C@@H](COC3=CC=C(C=C3)OC4=CC=CC=C4)O

InChI

InChI=1S/C27H30N2O4/c1-21(30)22-7-9-23(10-8-22)29-17-15-28(16-18-29)19-24(31)20-32-25-11-13-27(14-12-25)33-26-5-3-2-4-6-26/h2-14,24,31H,15-20H2,1H3/p+1/t24-/m0/s1