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

Systemtic Name: ethyl 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate CAS Name: 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate Traditional Name: 3-[[2-(4-piperonylpiperazine-1,4-diium-1-yl)acetyl]amino]benzoic acid ethyl ester Formula: C23H29N3O5+2 MolecularWeight: 427.49346

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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