3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]quinazolin-4-one

Systemtic Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]quinazolin-4-one Openeye Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]quinazolin-4-one CAS Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-4-quinazolinone IUPAC Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one Traditional Name: 3-[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl]quinazolin-4-one Formula: C22H23N4O4+ MolecularWeight: 407.44242

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CN4C=NC5=CC=CC=C5C4=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CN4C=NC5=CC=CC=C5C4=O

InChI

InChI=1S/C22H22N4O4/c27-21(13-26-14-23-18-4-2-1-3-17(18)22(26)28)25-9-7-24(8-10-25)12-16-5-6-19-20(11-16)30-15-29-19/h1-6,11,14H,7-10,12-13,15H2/p+1