4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-(4-methoxyphenyl)phthalazin-1-one

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-(4-methoxyphenyl)phthalazin-1-one Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2-(4-methoxyphenyl)-1-phthalazinone IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one Traditional Name: 2-(4-methoxyphenyl)-4-(4-piperonylpiperazin-4-ium-1-carbonyl)phthalazin-1-one Formula: C28H27N4O5+ MolecularWeight: 499.53778

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C28H26N4O5/c1-35-21-9-7-20(8-10-21)32-27(33)23-5-3-2-4-22(23)26(29-32)28(34)31-14-12-30(13-15-31)17-19-6-11-24-25(16-19)37-18-36-24/h2-11,16H,12-15,17-18H2,1H3/p+1