2-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-(1-oxidanidylpyridin-1-ium-4-yl)pyrimidin-4-yl]-4-methoxy-benzenesulfonic acid

Systemtic Name: 2-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-(1-oxidanidylpyridin-1-ium-4-yl)pyrimidin-4-yl]-4-methoxy-benzenesulfonic acid Openeye Name: 2-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-4-methoxy-benzenesulfonic acid CAS Name: 2-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(1-oxido-4-pyridin-1-iumyl)-4-pyrimidinyl]-4-methoxybenzenesulfonic acid IUPAC Name: 2-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-4-methoxybenzenesulfonic acid Traditional Name: 2-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-4-methoxy-besylic acid Formula: C25H23N3O9S MolecularWeight: 541.52982

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)S(=O)(=O)O)C2=C(C(=NC(=N2)C3=CC=[N+](C=C3)[O-])OCCO)OC4=CC=CC=C4OC

Isomeric SMILES

COC1=CC(=C(C=C1)S(=O)(=O)O)C2=C(C(=NC(=N2)C3=CC=[N+](C=C3)[O-])OCCO)OC4=CC=CC=C4OC

InChI

InChI=1S/C25H23N3O9S/c1-34-17-7-8-21(38(31,32)33)18(15-17)22-23(37-20-6-4-3-5-19(20)35-2)25(36-14-13-29)27-24(26-22)16-9-11-28(30)12-10-16/h3-12,15,29H,13-14H2,1-2H3,(H,31,32,33)