2-(3,4-dimethylphenyl)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-isoquinolin-1-one

Systemtic Name: 2-(3,4-dimethylphenyl)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-isoquinolin-1-one Openeye Name: 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(3,4-dimethylphenyl)isoquinolin-1-one CAS Name: 2-(3,4-dimethylphenyl)-4-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-1-isoquinolinone IUPAC Name: 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(3,4-dimethylphenyl)isoquinolin-1-one Traditional Name: 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(3,4-dimethylphenyl)isocarbostyril Formula: C29H30N3O2+ MolecularWeight: 452.5674

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)C(=O)N4CC[NH+](CC4)CC5=CC=CC=C5)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)C(=O)N4CC[NH+](CC4)CC5=CC=CC=C5)C

InChI

InChI=1S/C29H29N3O2/c1-21-12-13-24(18-22(21)2)32-20-27(25-10-6-7-11-26(25)29(32)34)28(33)31-16-14-30(15-17-31)19-23-8-4-3-5-9-23/h3-13,18,20H,14-17,19H2,1-2H3/p+1