3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylthiophene-2-carboxylate

Systemtic Name: 3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylthiophene-2-carboxylate Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylthiophene-2-carboxylate CAS Name: 3-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]-2-thiophenecarboxylate IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylthiophene-2-carboxylate Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-thenoate Formula: C16H18N2O4S2 MolecularWeight: 366.45512

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)S(=O)(=O)C3=C(SC=C3)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)S(=O)(=O)C3=C(SC=C3)C(=O)[O-]

InChI

InChI=1S/C16H18N2O4S2/c19-16(20)15-14(6-11-23-15)24(21,22)18-9-7-17(8-10-18)12-13-4-2-1-3-5-13/h1-6,11H,7-10,12H2,(H,19,20)