2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione

Systemtic Name: 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione Openeye Name: 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butyl]isoindoline-1,3-dione CAS Name: 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]butyl]isoindole-1,3-dione IUPAC Name: 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione Traditional Name: 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butyl]isoindoline-1,3-quinone Formula: C25H30N3O6S+ MolecularWeight: 500.5872

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCCCN4C(=O)C5=CC=CC=C5C4=O)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCCCN4C(=O)C5=CC=CC=C5C4=O)OC1

InChI

InChI=1S/C25H29N3O6S/c29-24-20-6-1-2-7-21(20)25(30)28(24)11-4-3-10-26-12-14-27(15-13-26)35(31,32)19-8-9-22-23(18-19)34-17-5-16-33-22/h1-2,6-9,18H,3-5,10-17H2/p+1