ethyl 3-[(2S)-3-(4-ethanoylpiperazin-1-ium-1-yl)-2-oxidanyl-propoxy]benzoate

Systemtic Name: ethyl 3-[(2S)-3-(4-ethanoylpiperazin-1-ium-1-yl)-2-oxidanyl-propoxy]benzoate Openeye Name: ethyl 3-[(2S)-3-(4-acetylpiperazin-1-ium-1-yl)-2-hydroxy-propoxy]benzoate CAS Name: 3-[(2S)-3-(4-acetyl-1-piperazin-1-iumyl)-2-hydroxypropoxy]benzoic acid ethyl ester IUPAC Name: ethyl 3-[(2S)-3-(4-acetylpiperazin-1-ium-1-yl)-2-hydroxypropoxy]benzoate Traditional Name: 3-[(2S)-3-(4-acetylpiperazin-1-ium-1-yl)-2-hydroxy-propoxy]benzoic acid ethyl ester Formula: C18H27N2O5+ MolecularWeight: 351.41738

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)OCC(C[NH+]2CCN(CC2)C(=O)C)O

Isomeric SMILES

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

InChI

InChI=1S/C18H26N2O5/c1-3-24-18(23)15-5-4-6-17(11-15)25-13-16(22)12-19-7-9-20(10-8-19)14(2)21/h4-6,11,16,22H,3,7-10,12-13H2,1-2H3/p+1/t16-/m0/s1