2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

Systemtic Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone Openeye Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone CAS Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone IUPAC Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone Traditional Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone Formula: C26H32N3O5S+ MolecularWeight: 498.61438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC(=O)N4CCC(=CC4)C5=CC=CC=C5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC(=O)N4CCC(=CC4)C5=CC=CC=C5)OC1

InChI

InChI=1S/C26H31N3O5S/c30-26(28-11-9-22(10-12-28)21-5-2-1-3-6-21)20-27-13-15-29(16-14-27)35(31,32)23-7-8-24-25(19-23)34-18-4-17-33-24/h1-3,5-9,19H,4,10-18,20H2/p+1