sodium 5-[2,6-bis(4-carboxyphenyl)pyridin-4-yl]-2-methoxy-benzenesulfonate hydrate

Systemtic Name: sodium 5-[2,6-bis(4-carboxyphenyl)pyridin-4-yl]-2-methoxy-benzenesulfonate hydrate Openeye Name: sodium 5-[2,6-bis(4-carboxyphenyl)-4-pyridyl]-2-methoxy-benzenesulfonate hydrate CAS Name: sodium 5-[2,6-bis(4-carboxyphenyl)-4-pyridinyl]-2-methoxybenzenesulfonate hydrate IUPAC Name: sodium 5-[2,6-bis(4-carboxyphenyl)pyridin-4-yl]-2-methoxybenzenesulfonate hydrate Traditional Name: sodium 5-[2,6-bis(4-carboxyphenyl)-4-pyridyl]-2-methoxy-besylate hydrate Formula: C26H20NNaO9S MolecularWeight: 545.49307

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=NC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)S(=O)(=O)[O-].O.[Na+]

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=NC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)S(=O)(=O)[O-].O.[Na+]

InChI

InChI=1S/C26H19NO8S.Na.H2O/c1-35-23-11-10-19(14-24(23)36(32,33)34)20-12-21(15-2-6-17(7-3-15)25(28)29)27-22(13-20)16-4-8-18(9-5-16)26(30)31;;/h2-14H,1H3,(H,28,29)(H,30,31)(H,32,33,34);;1H2/q;+1;/p-1