methyl 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: methyl 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: methyl 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester IUPAC Name: methyl 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylic acid methyl ester Formula: C22H28N3O5+ MolecularWeight: 414.47482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)OC)C)C(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(NC(=C1C(=O)OC)C)C(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H27N3O5/c1-14-20(22(27)28-3)15(2)23-21(14)17(26)12-25-8-6-24(7-9-25)11-16-4-5-18-19(10-16)30-13-29-18/h4-5,10,23H,6-9,11-13H2,1-3H3/p+1