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Substance Name: Pyridinium, 3-carboxy-1-(2-hydroxy-3-(4-(hydroxysulfomethyl)phenoxy)propyl)-, inner salt, sodium salt (1:1)
RN: 68016-08-0
InChIKey: XEXYTYGBTKHYHY-UHFFFAOYSA-N

Molecular Formula

  • C16-H17-N-O8-S.Na

Molecular Weight

  • 405.357
 
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Names and Synonyms

Synonyms

  • EINECS 268-173-7
  • N-3-(4-Carboxaldehydephenoxy)-2-hydroxy-propylnicotinic acid betaine sodium bisulfite

Systematic Names

  • Pyridinium, 3-carboxy-1-(2-hydroxy-3-(4-(hydroxysulfomethyl)phenoxy)propyl)-, inner salt, monosodium salt
  • Pyridinium, 3-carboxy-1-(2-hydroxy-3-(4-(hydroxysulfomethyl)phenoxy)propyl)-, inner salt, sodium salt (1:1)
  • Sodium 3-carboxylato-1-(2-hydroxy-3-(4-(hydroxysulphonatomethyl)phenoxy)propyl)pyridinium

Registry Numbers

CAS Registry Number

  • 68016-08-0

System Generated Number

  • 0068016080

Molecular Formulas

Molecular Formula

  • C16-H17-N-O8-S.Na

Molecular Formula Fragments

  • C16-H17-N-O8-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C16H16NO8S.Na/c18-13(9-17-7-1-2-12(8-17)15(19)20)10-25-14-5-3-11(4-6-14)16(21)26(22,23)24;/h1-8,13,16,18,21H,9-10H2;/q-2;+1

InChIKey

XEXYTYGBTKHYHY-UHFFFAOYSA-N

Smiles

S([C@@H](c1ccc(OC[C@@H](C[n+]2cc(C(=O)[O-])ccc2)O)cc1)O)(=O)(=O)[OH-2].[Na+]