2-[[4-[(3-methylphenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-[(3-methylphenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(m-tolylmethyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-[(3-methylphenyl)methyl]-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-[(3-methylphenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(3-methylbenzyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C21H25N4O+ MolecularWeight: 349.4494

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N4O/c1-17-5-4-6-18(13-17)15-23-9-11-24(12-10-23)16-25-21(26)20-8-3-2-7-19(20)14-22-25/h2-8,13-14H,9-12,15-16H2,1H3/p+1