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

Systemtic Name: methyl 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: methyl 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester IUPAC Name: methyl 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-(4-piperonylpiperazin-4-ium-1-carbonyl)-1H-pyrrole-3-carboxylic acid methyl ester Formula: C21H26N3O5+ MolecularWeight: 400.44824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)OC)C)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(NC(=C1C(=O)OC)C)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H25N3O5/c1-13-18(21(26)27-3)14(2)22-19(13)20(25)24-8-6-23(7-9-24)11-15-4-5-16-17(10-15)29-12-28-16/h4-5,10,22H,6-9,11-12H2,1-3H3/p+1