methyl 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 3-[[4-[(2,5-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 3-[4-(2,5-dimethoxybenzyl)piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C21H27N2O6S+ MolecularWeight: 435.51388

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)C(=O)OC

Isomeric SMILES

COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)C(=O)OC

InChI

InChI=1S/C21H26N2O6S/c1-27-18-7-8-20(28-2)17(13-18)15-22-9-11-23(12-10-22)30(25,26)19-6-4-5-16(14-19)21(24)29-3/h4-8,13-14H,9-12,15H2,1-3H3/p+1