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

Systemtic Name: 2-[3-oxidanylidene-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-[3-oxo-3-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione CAS Name: 2-[3-oxo-3-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]propyl]-4H-isoquinoline-1,3-dione IUPAC Name: 2-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]propyl]-4H-isoquinoline-1,3-dione Traditional Name: 2-[3-keto-3-[4-(3-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=CSC=C2)C(=O)CCN3C(=O)CC4=CC=CC=C4C3=O

Isomeric SMILES

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

InChI

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