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

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-4-quinazolinolate IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Traditional Name: 2-[(4-piperonylpiperazin-1-ium-1-yl)methyl]quinazolin-4-olate Formula: C21H22N4O3 MolecularWeight: 378.42438

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)[O-])CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)[O-])CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H22N4O3/c26-21-16-3-1-2-4-17(16)22-20(23-21)13-25-9-7-24(8-10-25)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2,(H,22,23,26)