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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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