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

Systemtic Name: 2-[3-oxidanylidene-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-[3-oxo-3-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione CAS Name: 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]propyl]-4H-isoquinoline-1,3-dione IUPAC Name: 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione Traditional Name: 2-[3-keto-3-[4-(2-thenyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-quinone Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

InChI

InChI=1S/C21H23N3O3S/c25-19(23-11-9-22(10-12-23)15-17-5-3-13-28-17)7-8-24-20(26)14-16-4-1-2-6-18(16)21(24)27/h1-6,13H,7-12,14-15H2/p+1