5-[2,6-bis(4-carboxyphenyl)-1-methyl-pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate

Systemtic Name: 5-[2,6-bis(4-carboxyphenyl)-1-methyl-pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate Openeye Name: 5-[2,6-bis(4-carboxyphenyl)-1-methyl-pyridin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate CAS Name: 5-[2,6-bis(4-carboxyphenyl)-1-methyl-4-pyridin-1-iumyl]-2-methoxybenzenesulfonate hydrate IUPAC Name: 5-[2,6-bis(4-carboxyphenyl)-1-methylpyridin-1-ium-4-yl]-2-methoxybenzenesulfonate hydrate Traditional Name: 5-[2,6-bis(4-carboxyphenyl)-1-methyl-pyridin-1-ium-4-yl]-2-methoxy-besylate hydrate Formula: C27H23NO9S MolecularWeight: 537.53782

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])C4=CC=C(C=C4)C(=O)O.O

Isomeric SMILES

C[N+]1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])C4=CC=C(C=C4)C(=O)O.O

InChI

InChI=1S/C27H21NO8S.H2O/c1-28-22(16-3-7-18(8-4-16)26(29)30)13-21(14-23(28)17-5-9-19(10-6-17)27(31)32)20-11-12-24(36-2)25(15-20)37(33,34)35;/h3-15H,1-2H3,(H2-,29,30,31,32,33,34,35);1H2