1-[3-methoxy-4-[(2S)-2-oxidanyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propoxy]phenyl]ethanone

Systemtic Name: 1-[3-methoxy-4-[(2S)-2-oxidanyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propoxy]phenyl]ethanone Openeye Name: 1-[4-[(2S)-3-(4-benzylpiperazin-4-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]ethanone CAS Name: 1-[4-[(2S)-2-hydroxy-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]propoxy]-3-methoxyphenyl]ethanone IUPAC Name: 1-[4-[(2S)-3-(4-benzylpiperazin-4-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone Traditional Name: 1-[4-[(2S)-3-(4-benzylpiperazin-4-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]ethanone Formula: C23H31N2O4+ MolecularWeight: 399.50324

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)OCC(CN2CC[NH+](CC2)CC3=CC=CC=C3)O)OC

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)OC[C@H](CN2CC[NH+](CC2)CC3=CC=CC=C3)O)OC

InChI

InChI=1S/C23H30N2O4/c1-18(26)20-8-9-22(23(14-20)28-2)29-17-21(27)16-25-12-10-24(11-13-25)15-19-6-4-3-5-7-19/h3-9,14,21,27H,10-13,15-17H2,1-2H3/p+1/t21-/m0/s1