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

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylpyrazine-2-carboxylate Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]pyrazine-2-carboxylate CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2-pyrazinecarboxylate IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]pyrazine-2-carboxylate Traditional Name: 3-(4-piperonylpiperazin-4-ium-1-carbonyl)pyrazinate Formula: C18H18N4O5 MolecularWeight: 370.35932

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N4O5/c23-17(15-16(18(24)25)20-4-3-19-15)22-7-5-21(6-8-22)10-12-1-2-13-14(9-12)27-11-26-13/h1-4,9H,5-8,10-11H2,(H,24,25)