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

Systemtic Name: methyl 4-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]benzoate Openeye Name: methyl 4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]benzoate CAS Name: 4-[(2S)-2-hydroxy-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]benzoate Traditional Name: 4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]benzoic acid methyl ester Formula: C20H27N3O4+2 MolecularWeight: 373.44608

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O4/c1-26-20(25)16-5-7-18(8-6-16)27-15-17(24)14-22-10-12-23(13-11-22)19-4-2-3-9-21-19/h2-9,17,24H,10-15H2,1H3/p+2/t17-/m0/s1