4-methoxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonyl-benzoate

Systemtic Name: 4-methoxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonyl-benzoate Openeye Name: 4-methoxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonyl-benzoate CAS Name: 4-methoxy-3-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]sulfonyl]benzoate IUPAC Name: 4-methoxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate Traditional Name: 4-methoxy-3-(4-pyridin-1-ium-2-ylpiperazino)sulfonyl-benzoate Formula: C17H19N3O5S MolecularWeight: 377.41486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C17H19N3O5S/c1-25-14-6-5-13(17(21)22)12-15(14)26(23,24)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3,(H,21,22)