6-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,3-benzodioxol-5-ol

Systemtic Name: 6-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,3-benzodioxol-5-ol Openeye Name: 6-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,3-benzodioxol-5-ol CAS Name: 6-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,3-benzodioxol-5-ol IUPAC Name: 6-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,3-benzodioxol-5-ol Traditional Name: 6-[(4-mesyl-1,4-diazepan-1-ium-1-yl)methyl]sesamol Formula: C14H21N2O5S+ MolecularWeight: 329.39194

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC[NH+](CC1)CC2=CC3=C(C=C2O)OCO3

Isomeric SMILES

CS(=O)(=O)N1CCC[NH+](CC1)CC2=CC3=C(C=C2O)OCO3

InChI

InChI=1S/C14H20N2O5S/c1-22(18,19)16-4-2-3-15(5-6-16)9-11-7-13-14(8-12(11)17)21-10-20-13/h7-8,17H,2-6,9-10H2,1H3/p+1