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CHEBI:51760 - Alexa Fluor 546

ChEBI IDCHEBI:51760
ChEBI NameAlexa Fluor 546
Stars
Last Modified12 March 2012
SubmitterInma Spiteri
DownloadsMolfile
FormulaH.C44H45Cl3N4O14S3.Na
Net Charge0
Average Mass1080.416
Monoisotopic Mass1078.11359
SMILESCC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3.[H+].[Na+]
InChIInChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1
InChIKeyZAINTDRBUHCDPZ-UHFFFAOYSA-M
Roles Classification
Application:
fluorochrome  A fluorescent dye used to stain biological specimens.
ChEBI Ontology
Outgoing Relation(s)
Alexa Fluor 546 (CHEBI:51760) has role fluorochrome (CHEBI:51217)
Alexa Fluor 546 (CHEBI:51760) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name 
sodium 6-(2-carboxy-3,4,6-trichloro-5-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]thio}phenyl)-2,2,4,8,10,10-hexamethyl-3,4,5a,8,9,10,11,12a-octahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-12,14-disulfonate
Synonym  Source
Alexa Fluor 546 carboxylic acid, succinimidyl esterChEBI