methyl 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenoxy]ethanoate

Systemtic Name: methyl 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenoxy]ethanoate Openeye Name: methyl 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenoxy]acetate CAS Name: 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]phenoxy]acetic acid methyl ester IUPAC Name: methyl 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenoxy]acetate Traditional Name: 2-[4-(4-piperonylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetic acid methyl ester Formula: C21H25N2O7S+ MolecularWeight: 449.4974

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)COC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)COC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N2O7S/c1-27-21(24)14-28-17-3-5-18(6-4-17)31(25,26)23-10-8-22(9-11-23)13-16-2-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3/p+1