2-[4-oxidanylidene-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butyl]isoindole-1,3-dione

Systemtic Name: 2-[4-oxidanylidene-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butyl]isoindole-1,3-dione Openeye Name: 2-[4-oxo-4-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]butyl]isoindoline-1,3-dione CAS Name: 2-[4-oxo-4-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]butyl]isoindole-1,3-dione IUPAC Name: 2-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butyl]isoindole-1,3-dione Traditional Name: 2-[4-keto-4-[4-(3-thenyl)piperazin-4-ium-1-yl]butyl]isoindoline-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)CCCN3C(=O)C4=CC=CC=C4C3=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC=C2)C(=O)CCCN3C(=O)C4=CC=CC=C4C3=O

InChI

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