NIR-3 dye (CHEBI:52177)

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CHEBI:52177 - NIR-3 dye

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ChEBI ID	CHEBI:52177
ChEBI Name	NIR-3 dye
Stars
Last Modified	30 July 2009
Submitter	Inma Spiteri
Downloads	Molfile

Formula	C36H42N2O11S3.2K
Net Charge	0
Average Mass	853.132
Monoisotopic Mass	852.12249
SMILES	[H]C(=CC([H])=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.[K+].[K+]
InChI	InChI=1S/C36H44N2O11S3.2K/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);;/q;2*+1/p-2
InChIKey	XULWNLNVIZGOMP-UHFFFAOYSA-L

Roles Classification

fluorochrome A fluorescent dye used to stain biological specimens.

dye

ChEBI Ontology

Outgoing Relation(s)
	NIR-3 dye (CHEBI:52177) has part NIR-3(2−) (CHEBI:52875)
	NIR-3 dye (CHEBI:52177) has role fluorochrome (CHEBI:51217)
	NIR-3 dye (CHEBI:52177) is a cyanine dye (CHEBI:37960)
	NIR-3 dye (CHEBI:52177) 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}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate
dipotassium 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

Synonyms	Source
NIR3	ChEBI
Near infrared cromophore 3	ChEBI
Near infrared 3	ChEBI

Manual Xrefs	Databases
WO03082988	Patent