ethyl 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3C

InChI

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