2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C22H25N4O3+ MolecularWeight: 393.4589

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)CC4=CC5=C(C=C4)OCCO5

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)CC4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C22H24N4O3/c27-22-19-4-2-1-3-18(19)14-23-26(22)16-25-9-7-24(8-10-25)15-17-5-6-20-21(13-17)29-12-11-28-20/h1-6,13-14H,7-12,15-16H2/p+1