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

Systemtic Name: ethyl 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid ethyl ester Formula: C23H28N3O5+ MolecularWeight: 426.48552

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27N3O5/c1-2-29-23(28)18-4-6-19(7-5-18)24-22(27)15-26-11-9-25(10-12-26)14-17-3-8-20-21(13-17)31-16-30-20/h3-8,13H,2,9-12,14-16H2,1H3,(H,24,27)/p+1