CHEBI:52875 - NIR-3(2−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name NIR-3(2−)
ChEBI ID CHEBI:52875
ChEBI ASCII Name NIR-3(2-)
Definition An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C36H42N2O11S3
Net Charge -2
Average Mass 774.92000
Monoisotopic Mass 774.19617
InChI InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2
InChIKey TWDVADZFOIKVNO-UHFFFAOYSA-L
SMILES [H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Roles Classification
Application(s): fluorochrome
A fluorescent dye used to stain biological specimens.
dye

(via cyanine dye )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing NIR-3(2−) (CHEBI:52875) has role fluorochrome (CHEBI:51217)
NIR-3(2−) (CHEBI:52875) is a cyanine dye (CHEBI:37960)
NIR-3(2−) (CHEBI:52875) is a organosulfonate oxoanion (CHEBI:33554)
Incoming NIR-3 dye (CHEBI:52177) has part NIR-3(2−) (CHEBI:52875)
IUPAC Names
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate
Synonym Source
NIR-3 anion ChEBI
Last Modified
31 July 2009