2-[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxidanylidene-propyl]-4H-isoquinoline-1,3-dione

Systemtic Name: 2-[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxidanylidene-propyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-[3-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-3-oxo-propyl]-4H-isoquinoline-1,3-dione CAS Name: 2-[3-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-3-oxopropyl]-4H-isoquinoline-1,3-dione IUPAC Name: 2-[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione Traditional Name: 2-[3-keto-3-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-quinone Formula: C24H28N3O3+ MolecularWeight: 406.49742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

InChI

InChI=1S/C24H27N3O3/c1-18-6-2-3-8-20(18)17-25-12-14-26(15-13-25)22(28)10-11-27-23(29)16-19-7-4-5-9-21(19)24(27)30/h2-9H,10-17H2,1H3/p+1