1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyridine-2-thione

Systemtic Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyridine-2-thione Openeye Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyridine-2-thione CAS Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-2-pyridinethione IUPAC Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyridine-2-thione Traditional Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyridine-2-thione Formula: C19H24N3O4S2+ MolecularWeight: 422.54156

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CN4C=CC=CC4=S)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CN4C=CC=CC4=S)OC1

InChI

InChI=1S/C19H23N3O4S2/c23-28(24,16-5-6-17-18(14-16)26-13-3-12-25-17)22-10-8-20(9-11-22)15-21-7-2-1-4-19(21)27/h1-2,4-7,14H,3,8-13,15H2/p+1