6-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol

Systemtic Name: 6-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Openeye Name: 6-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol CAS Name: 6-[[4-(1-azepanylsulfonyl)-1-piperazin-1-iumyl]methyl]-1,3-benzodioxol-5-ol IUPAC Name: 6-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Traditional Name: 6-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]sesamol Formula: C18H28N3O5S+ MolecularWeight: 398.49702

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3O)OCO4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3O)OCO4

InChI

InChI=1S/C18H27N3O5S/c22-16-12-18-17(25-14-26-18)11-15(16)13-19-7-9-21(10-8-19)27(23,24)20-5-3-1-2-4-6-20/h11-12,22H,1-10,13-14H2/p+1