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

Systemtic Name: 2-[3-oxidanylidene-3-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-[3-oxo-3-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propyl]-4H-isoquinoline-1,3-dione CAS Name: 2-[3-oxo-3-[4-(4-pyridin-1-iumyl)-1-piperazinyl]propyl]-4H-isoquinoline-1,3-dione IUPAC Name: 2-[3-oxo-3-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propyl]-4H-isoquinoline-1,3-dione Traditional Name: 2-[3-keto-3-(4-pyridin-1-ium-4-ylpiperazino)propyl]-4H-isoquinoline-1,3-quinone Formula: C21H23N4O3+ MolecularWeight: 379.43232

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=[NH+]C=C2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

Isomeric SMILES

C1CN(CCN1C2=CC=[NH+]C=C2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

InChI

InChI=1S/C21H22N4O3/c26-19(24-13-11-23(12-14-24)17-5-8-22-9-6-17)7-10-25-20(27)15-16-3-1-2-4-18(16)21(25)28/h1-6,8-9H,7,10-15H2/p+1