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

Systemtic Name: methyl 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]thiophene-2-carboxylate Openeye Name: methyl 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate CAS Name: 3-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate Traditional Name: 3-[(4-piperonylpiperazin-4-ium-1-carbonyl)amino]thiophene-2-carboxylic acid methyl ester Formula: C19H22N3O5S+ MolecularWeight: 404.46008

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)NC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=C(C=CS1)NC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C19H21N3O5S/c1-25-18(23)17-14(4-9-28-17)20-19(24)22-7-5-21(6-8-22)11-13-2-3-15-16(10-13)27-12-26-15/h2-4,9-10H,5-8,11-12H2,1H3,(H,20,24)/p+1