3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: 3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 3-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzoate IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate Formula: C18H20N2O4S MolecularWeight: 360.4274

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22)