2-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(2-methoxy-5-methyl-benzyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C22H27N4O2+ MolecularWeight: 379.47538

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)CN2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

Isomeric SMILES

CC1=CC(=C(C=C1)OC)CN2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

InChI

InChI=1S/C22H26N4O2/c1-17-7-8-21(28-2)19(13-17)15-24-9-11-25(12-10-24)16-26-22(27)20-6-4-3-5-18(20)14-23-26/h3-8,13-14H,9-12,15-16H2,1-2H3/p+1