EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:52876 - NIR-4(2−)

ChEBI IDCHEBI:52876
ChEBI NameNIR-4(2−)
Stars
ASCII NameNIR-4(2-)
DefinitionAn anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end.
Last Modified31 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC34H40N2O11S3
Net Charge-2
Average Mass748.898
Monoisotopic Mass748.18052
SMILES[H]C(=CC([H])=C1N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc2C1(C)C)C=C([H])C1=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2
InChIKeyKAONPJMZYMANRD-UHFFFAOYSA-L
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
NIR-4(2−) (CHEBI:52876) has role fluorochrome (CHEBI:51217)
NIR-4(2−) (CHEBI:52876) is a cyanine dye (CHEBI:37960)
NIR-4(2−) (CHEBI:52876) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
NIR-4 dye (CHEBI:52179) has part NIR-4(2−) (CHEBI:52876)
IUPAC Names 
2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate
2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate
Synonym  Source
NIR-4 anionChEBI