methyl 3-[(2S)-2-oxidanyl-3-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]propoxy]benzoate

Systemtic Name: methyl 3-[(2S)-2-oxidanyl-3-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]propoxy]benzoate Openeye Name: methyl 3-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxy-propoxy]benzoate CAS Name: 3-[(2S)-2-hydroxy-3-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]propoxy]benzoic acid methyl ester IUPAC Name: methyl 3-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]benzoate Traditional Name: 3-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxy-propoxy]benzoic acid methyl ester Formula: C22H30N2O4+2 MolecularWeight: 386.4846

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)OCC(C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)O

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)OC[C@H](C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)O

InChI

InChI=1S/C22H28N2O4/c1-27-22(26)19-8-5-9-21(14-19)28-17-20(25)16-24-12-10-23(11-13-24)15-18-6-3-2-4-7-18/h2-9,14,20,25H,10-13,15-17H2,1H3/p+2/t20-/m0/s1