2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzoate CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]benzoate IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 2-(4-piperonylpiperazin-4-ium-1-carbonyl)benzoate Formula: C20H20N2O5 MolecularWeight: 368.3832

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4C(=O)[O-]

InChI

InChI=1S/C20H20N2O5/c23-19(15-3-1-2-4-16(15)20(24)25)22-9-7-21(8-10-22)12-14-5-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2,(H,24,25)