6-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol

Systemtic Name: 6-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Openeye Name: 6-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol CAS Name: 6-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-1,3-benzodioxol-5-ol IUPAC Name: 6-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Traditional Name: 6-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]sesamol Formula: C21H25N2O7S+ MolecularWeight: 449.4974

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4O)OCO5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4O)OCO5)OC1

InChI

InChI=1S/C21H24N2O7S/c24-17-12-21-19(29-14-30-21)10-15(17)13-22-4-6-23(7-5-22)31(25,26)16-2-3-18-20(11-16)28-9-1-8-27-18/h2-3,10-12,24H,1,4-9,13-14H2/p+1