methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate CAS Name: 3-[[4-(2,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC(=C3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC(=C3)C(=O)OC)C

InChI

InChI=1S/C21H26N2O4S/c1-16-7-8-20(17(2)13-16)28(25,26)23-11-9-22(10-12-23)15-18-5-4-6-19(14-18)21(24)27-3/h4-8,13-14H,9-12,15H2,1-3H3/p+1