5-[1-butyl-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-benzenesulfonate hydrate

Systemtic Name: 5-[1-butyl-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-benzenesulfonate hydrate Openeye Name: 5-[1-butyl-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-benzenesulfonate hydrate CAS Name: 5-[1-butyl-4-carboxy-6-(4-methoxy-3-sulfophenyl)-2-pyridin-1-iumyl]-2-methoxybenzenesulfonate hydrate IUPAC Name: 5-[1-butyl-4-carboxy-6-(4-methoxy-3-sulfophenyl)pyridin-1-ium-2-yl]-2-methoxybenzenesulfonate hydrate Traditional Name: 5-[1-butyl-4-carboxy-6-(4-methoxy-3-sulfo-phenyl)pyridin-1-ium-2-yl]-2-methoxy-besylate hydrate Formula: C24H27NO11S2 MolecularWeight: 569.60128

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H25NO10S2.H2O/c1-4-5-10-25-18(15-6-8-20(34-2)22(13-15)36(28,29)30)11-17(24(26)27)12-19(25)16-7-9-21(35-3)23(14-16)37(31,32)33;/h6-9,11-14H,4-5,10H2,1-3H3,(H2-,26,27,28,29,30,31,32,33);1H2