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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

InChI

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