methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]benzoic acid methyl ester Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O4/c1-25-21(24)18-5-2-16(3-6-18)13-22-8-10-23(11-9-22)14-17-4-7-19-20(12-17)27-15-26-19/h2-7,12H,8-11,13-15H2,1H3/p+1