methyl 5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate

Systemtic Name: methyl 5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate Openeye Name: methyl 5-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate CAS Name: 5-[[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylate Traditional Name: 5-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]sulfonylthiophene-3-carboxylic acid methyl ester Formula: C18H23N2O4S2+ MolecularWeight: 395.51622

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC(=CS3)C(=O)OC

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC(=CS3)C(=O)OC

InChI

InChI=1S/C18H22N2O4S2/c1-14-5-3-4-6-15(14)12-19-7-9-20(10-8-19)26(22,23)17-11-16(13-25-17)18(21)24-2/h3-6,11,13H,7-10,12H2,1-2H3/p+1