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

Systemtic Name: methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 2-[[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid methyl ester Formula: C22H26N3O5+ MolecularWeight: 412.45894

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H25N3O5/c1-28-22(27)17-4-2-3-5-18(17)23-21(26)14-25-10-8-24(9-11-25)13-16-6-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3,(H,23,26)/p+1