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

Systemtic Name: 1-[3-methoxy-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]-3-methoxy-phenyl]ethanone CAS Name: 1-[4-[(2S)-2-hydroxy-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propoxy]-3-methoxyphenyl]ethanone IUPAC Name: 1-[4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]-3-methoxyphenyl]ethanone Traditional Name: 1-[4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]-3-methoxy-phenyl]ethanone Formula: C21H29N3O4+2 MolecularWeight: 387.47266

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O4/c1-16(25)17-6-7-19(20(13-17)27-2)28-15-18(26)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,26H,9-12,14-15H2,1-2H3/p+2/t18-/m0/s1