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

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-phenoxyphenyl)methyl]piperazin-4-ium Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-phenoxyphenyl)methyl]piperazin-4-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-phenoxyphenyl)methyl]piperazin-4-ium IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-phenoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(2-phenoxybenzyl)piperazin-4-ium Formula: C26H29N2O5S+ MolecularWeight: 481.58386

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4OC5=CC=CC=C5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4OC5=CC=CC=C5)OC1

InChI

InChI=1S/C26H28N2O5S/c29-34(30,23-11-12-25-26(19-23)32-18-6-17-31-25)28-15-13-27(14-16-28)20-21-7-4-5-10-24(21)33-22-8-2-1-3-9-22/h1-5,7-12,19H,6,13-18,20H2/p+1