methyl 4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate

Systemtic Name: methyl 4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate Openeye Name: methyl 4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate CAS Name: 4-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate Traditional Name: 4-(4-pyridin-1-ium-2-ylpiperazino)sulfonylbenzoic acid methyl ester Formula: C17H20N3O4S+ MolecularWeight: 362.4234

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19N3O4S/c1-24-17(21)14-5-7-15(8-6-14)25(22,23)20-12-10-19(11-13-20)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3/p+1