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CHEBI:52874 - NIR-2(2−)

ChEBI IDCHEBI:52874
ChEBI NameNIR-2(2−)
Stars
ASCII NameNIR-2(2-)
DefinitionAn anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end.
Last Modified31 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC36H38N2O11S3
Net Charge-2
Average Mass770.904
Monoisotopic Mass770.16487
SMILES[H]C(=CC([H])=C1N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc2C1(C)C)C=C([H])C1=[N+](CC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2C1(C)C
InChIInChI=1S/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2
InChIKeyHXGQVXOCXMCBNP-UHFFFAOYSA-L
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
NIR-2(2−) (CHEBI:52874) has role fluorochrome (CHEBI:51217)
NIR-2(2−) (CHEBI:52874) is a cyanine dye (CHEBI:37960)
NIR-2(2−) (CHEBI:52874) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
NIR-2 dye (CHEBI:52176) has part NIR-2(2−) (CHEBI:52874)
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-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate
2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
Synonym  Source
NIR-2 anionChEBI