CHEBI:52175 - NIR-1 dye

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name NIR-1 dye
ChEBI ID CHEBI:52175
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C38H40K2N2O11S3
Net Charge 0
Average Mass 875.12300
Monoisotopic Mass 874.10684
InChI InChI=1S/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2
InChIKey DZSYJVXGONVNKA-UHFFFAOYSA-L
SMILES [K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)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-1 dye (CHEBI:52175) has part NIR-1(2−) (CHEBI:52873)
NIR-1 dye (CHEBI:52175) has role fluorochrome (CHEBI:51217)
NIR-1 dye (CHEBI:52175) is a cyanine dye (CHEBI:37960)
NIR-1 dye (CHEBI:52175) is a organic potassium salt (CHEBI:50394)
IUPAC Names
dipotassium 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-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate
dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
Synonyms Sources
Near infrared 1 ChEBI
Near infrared cromophore 1 ChEBI
NIR1 ChEBI
Manual Xref Database
WO03082988 Patent
View more database links
Last Modified
30 July 2009