8-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: 8-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: 8-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: 8-nitro-N-[[4-(1-piperidin-1-iumylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: 8-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: 8-nitro-N-[4-(piperidin-1-ium-1-ylmethyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C22H28N3O6S+ MolecularWeight: 462.53922

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=CC=C(C=C2)CNS(=O)(=O)C3=CC4=C(C=C3[N+](=O)[O-])OCCCO4

Isomeric SMILES

C1CC[NH+](CC1)CC2=CC=C(C=C2)CNS(=O)(=O)C3=CC4=C(C=C3[N+](=O)[O-])OCCCO4

InChI

InChI=1S/C22H27N3O6S/c26-25(27)19-13-20-21(31-12-4-11-30-20)14-22(19)32(28,29)23-15-17-5-7-18(8-6-17)16-24-9-2-1-3-10-24/h5-8,13-14,23H,1-4,9-12,15-16H2/p+1