4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinazoline-7-carboxylate

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinazoline-7-carboxylate Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinazoline-7-carboxylate CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-7-quinazolinecarboxylate IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinazoline-7-carboxylate Traditional Name: 4-(4-piperonylpiperazin-4-ium-1-yl)quinazoline-7-carboxylate Formula: C21H20N4O4 MolecularWeight: 392.4079

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4C=CC(=C5)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4C=CC(=C5)C(=O)[O-]

InChI

InChI=1S/C21H20N4O4/c26-21(27)15-2-3-16-17(10-15)22-12-23-20(16)25-7-5-24(6-8-25)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10,12H,5-8,11,13H2,(H,26,27)