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

Systemtic Name: N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[[2-(4-morpholin-4-iumylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[2-(morpholin-4-ium-4-ylmethyl)benzyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C21H27N2O5S+ MolecularWeight: 419.51448

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3C[NH+]4CCOCC4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3C[NH+]4CCOCC4)OC1

InChI

InChI=1S/C21H26N2O5S/c24-29(25,19-6-7-20-21(14-19)28-11-3-10-27-20)22-15-17-4-1-2-5-18(17)16-23-8-12-26-13-9-23/h1-2,4-7,14,22H,3,8-13,15-16H2/p+1