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

Systemtic Name: methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]thiophene-3-carboxylate Openeye Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate CAS Name: 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate Traditional Name: 2-[[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid methyl ester Formula: C20H24N3O5S+ MolecularWeight: 418.48666

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O5S/c1-26-20(25)15-4-9-29-19(15)21-18(24)12-23-7-5-22(6-8-23)11-14-2-3-16-17(10-14)28-13-27-16/h2-4,9-10H,5-8,11-13H2,1H3,(H,21,24)/p+1