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

Systemtic Name: 2-[3-oxidanylidene-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-[3-oxo-3-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione CAS Name: 2-[3-oxo-3-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]propyl]-4H-isoquinoline-1,3-dione IUPAC Name: 2-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione Traditional Name: 2-[3-keto-3-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-quinone Formula: C22H25N4O3+ MolecularWeight: 393.4589

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

InChI

InChI=1S/C22H24N4O3/c27-20(25-13-11-24(12-14-25)16-17-5-8-23-9-6-17)7-10-26-21(28)15-18-3-1-2-4-19(18)22(26)29/h1-6,8-9H,7,10-16H2/p+1