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

Systemtic Name: 2-[2-oxidanylidene-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-[2-oxo-2-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]ethyl]-4H-isoquinoline-1,3-dione CAS Name: 2-[2-oxo-2-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]ethyl]-4H-isoquinoline-1,3-dione IUPAC Name: 2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]-4H-isoquinoline-1,3-dione Traditional Name: 2-[2-keto-2-[4-(2-thenyl)piperazin-4-ium-1-yl]ethyl]-4H-isoquinoline-1,3-quinone Formula: C20H22N3O3S+ MolecularWeight: 384.47198

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)CN3C(=O)CC4=CC=CC=C4C3=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)CN3C(=O)CC4=CC=CC=C4C3=O

InChI

InChI=1S/C20H21N3O3S/c24-18-12-15-4-1-2-6-17(15)20(26)23(18)14-19(25)22-9-7-21(8-10-22)13-16-5-3-11-27-16/h1-6,11H,7-10,12-14H2/p+1