3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-4-methyl-benzoate

Systemtic Name: 3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-4-methyl-benzoate Openeye Name: 3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-4-methyl-benzoate CAS Name: 3-[[4-[(3-methoxyphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]-4-methylbenzoate IUPAC Name: 3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-4-methylbenzoate Traditional Name: 3-(4-m-anisylpiperazin-4-ium-1-yl)sulfonyl-4-methyl-benzoate Formula: C20H24N2O5S MolecularWeight: 404.47996

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O5S/c1-15-6-7-17(20(23)24)13-19(15)28(25,26)22-10-8-21(9-11-22)14-16-4-3-5-18(12-16)27-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,24)