ethyl 4-[4-[(6-oxidanyl-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(6-oxidanyl-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C21H25N2O7S+ MolecularWeight: 449.4974

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3O)OCO4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3O)OCO4

InChI

InChI=1S/C21H24N2O7S/c1-2-28-21(25)15-3-5-17(6-4-15)31(26,27)23-9-7-22(8-10-23)13-16-11-19-20(12-18(16)24)30-14-29-19/h3-6,11-12,24H,2,7-10,13-14H2,1H3/p+1