Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Sinalbin
RN: 20196-67-2
UNII: Z0BYE1900W
InChIKey: NUXXPTJGCLKPIG-VDHCZMMKSA-N

Molecular Formula

  • C16-H24-N-O5.C14-H18-N-O10-S2

Molecular Weight

  • 734.7928
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Sinalbin

Synonyms

  • EINECS 243-582-3
  • Sinalbin
  • UNII-Z0BYE1900W

Systematic Name

  • (2-(3-(4-Hydroxy-3,5-dimethoxyphenyl)acryloyloxy)ethyl)trimethylammonium, saltwith 1-thio-beta-D-glucopyranose 1-(4-hydroxy-N-(sulphooxy)phenylacetimidate) (1:1)

Registry Numbers

CAS Registry Number

  • 20196-67-2

FDA UNII

  • Z0BYE1900W

System Generated Number

  • 0020196672

Molecular Formulas

Molecular Formula

  • C16-H24-N-O5.C14-H18-N-O10-S2

Molecular Formula Fragments

  • C14-H18-N-O10-S2
  • C16-H24-N-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t;9-,11-,12+,13-,14+/m.1/s1

InChIKey

NUXXPTJGCLKPIG-VDHCZMMKSA-N

Smiles

COc1cc(\C=C\C(=O)OCC[N+](C)(C)C)cc(OC)c1O.OC[C@H]2O[C@@H](SC(=NOS(=O)(=O)[O-])Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 101 deg C   EXP
log P (octanol-water) -0.700 (none)   EST
Atmospheric OH Rate Constant 4.02E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.