methyl 4-[(2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanyl-propoxy]benzoate

Systemtic Name: methyl 4-[(2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanyl-propoxy]benzoate Openeye Name: methyl 4-[(2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-hydroxy-propoxy]benzoate CAS Name: 4-[(2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-hydroxypropoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-hydroxypropoxy]benzoate Traditional Name: 4-[(2S)-2-hydroxy-3-(4-piperonylpiperazin-4-ium-1-yl)propoxy]benzoic acid methyl ester Formula: C23H29N2O6+ MolecularWeight: 429.48616

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)OCC(CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)OC[C@H](CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C23H28N2O6/c1-28-23(27)18-3-5-20(6-4-18)29-15-19(26)14-25-10-8-24(9-11-25)13-17-2-7-21-22(12-17)31-16-30-21/h2-7,12,19,26H,8-11,13-16H2,1H3/p+1/t19-/m0/s1