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

Systemtic Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one Openeye Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-4-quinazolinone IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one Traditional Name: 3-[(4-piperonylpiperazin-1-ium-1-yl)methyl]quinazolin-4-one Formula: C21H23N4O3+ MolecularWeight: 379.43232

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C=NC3=CC=CC=C3C2=O)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CN2C=NC3=CC=CC=C3C2=O)CC4=CC5=C(C=C4)OCO5

InChI

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