1-[3-[2-methoxy-4-[oxidanyl(sulfo)methyl]phenoxy]-2-oxidanyl-propyl]pyridin-1-ium-3-carboxylic acid

Systemtic Name: 1-[3-[2-methoxy-4-[oxidanyl(sulfo)methyl]phenoxy]-2-oxidanyl-propyl]pyridin-1-ium-3-carboxylic acid Openeye Name: 1-[2-hydroxy-3-[4-[hydroxy(sulfo)methyl]-2-methoxy-phenoxy]propyl]pyridin-1-ium-3-carboxylic acid CAS Name: 1-[2-hydroxy-3-[4-[hydroxy(sulfo)methyl]-2-methoxyphenoxy]propyl]-3-pyridin-1-iumcarboxylic acid IUPAC Name: 1-[2-hydroxy-3-[4-[hydroxy(sulfo)methyl]-2-methoxyphenoxy]propyl]pyridin-1-ium-3-carboxylic acid Traditional Name: 1-[2-hydroxy-3-[4-[hydroxy(sulfo)methyl]-2-methoxy-phenoxy]propyl]pyridin-1-ium-3-carboxylic acid Formula: C17H20NO9S+ MolecularWeight: 414.407

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(O)S(=O)(=O)O)OCC(C[N+]2=CC=CC(=C2)C(=O)O)O

Isomeric SMILES

COC1=C(C=CC(=C1)C(O)S(=O)(=O)O)OCC(C[N+]2=CC=CC(=C2)C(=O)O)O

InChI

InChI=1S/C17H19NO9S/c1-26-15-7-11(17(22)28(23,24)25)4-5-14(15)27-10-13(19)9-18-6-2-3-12(8-18)16(20)21/h2-8,13,17,19,22H,9-10H2,1H3,(H-,20,21,23,24,25)/p+1