disodium [4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate hydrate

Systemtic Name: disodium [4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate hydrate Openeye Name: disodium [4-[2-pyridyl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate hydrate CAS Name: disodium [4-[2-pyridinyl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate hydrate IUPAC Name: disodium [4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate hydrate Traditional Name: disodium [4-[2-pyridyl-(4-sulfatophenyl)methyl]phenyl] sulfate hydrate Formula: C18H15NNa2O9S2 MolecularWeight: 499.42254

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H15NO8S2.2Na.H2O/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;;1H2/q;2*+1;/p-2