EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:52262 - sodium-binding benzofuran isophthalate

ChEBI IDCHEBI:52262
ChEBI Namesodium-binding benzofuran isophthalate
Stars
DefinitionA crown compound that is 1,4,10-trioxa-7,13-diazacyclopentadecane in which the hydrogens of the amino groups at position 7 and 13 are replaced by 2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl groups. It is a cell-impermeant fluorescent sodium indicator.
Last Modified7 May 2021
SubmitterInma Spiteri
DownloadsMolfile
FormulaC44H42N2O15
Net Charge0
Average Mass838.819
Monoisotopic Mass838.25852
SMILESCOc1cc2cc(-c3ccc(C(=O)O)cc3C(=O)O)oc2cc1N1CCOCCOCCN(c2cc3oc(-c4ccc(C(=O)O)cc4C(=O)O)cc3cc2OC)CCOCC1
InChIInChI=1S/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyUGJCNRLBGKEGEH-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Application:
fluorochrome  A fluorescent dye used to stain biological specimens.
ChEBI Ontology
Outgoing Relation(s)
sodium-binding benzofuran isophthalate (CHEBI:52262) has role fluorochrome (CHEBI:51217)
sodium-binding benzofuran isophthalate (CHEBI:52262) is a 1-benzofurans (CHEBI:38830)
sodium-binding benzofuran isophthalate (CHEBI:52262) is a aromatic ether (CHEBI:35618)
sodium-binding benzofuran isophthalate (CHEBI:52262) is a crown compound (CHEBI:37409)
sodium-binding benzofuran isophthalate (CHEBI:52262) is a tetracarboxylic acid (CHEBI:35742)
IUPAC Name 
4,4'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[5-(methyloxy)-1-benzofuran-6,2-diyl]}dibenzene-1,3-dicarboxylic acid
Synonyms  Source
SBFIChemIDplus
Sodium benzofuran isophthalateChemIDplus
4,4'-[1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis(5-methoxy-1-benzofuran-6,2-diyl)]diisophthalic acidChEBI
Manual XrefsDatabases
110415ChemSpider
Registry NumbersSources
CAS:124549-08-2ChemIDplus
Citations