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CHEBI:52266 - SNIR4 dye

ChEBI IDCHEBI:52266
ChEBI NameSNIR4 dye
Stars
Last Modified4 August 2009
SubmitterInma Spiteri
DownloadsMolfile
FormulaC36H36IN3O10S3.2K
Net Charge0
Average Mass971.996
Monoisotopic Mass970.98817
SMILESCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(C)c2cc(NC(=O)CI)ccc21.[K+].[K+]
InChIInChI=1S/C36H38IN3O10S3.2K/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44;;/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2
InChIKeyTZMDGHYNUMZBHU-UHFFFAOYSA-L
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
SNIR4 dye (CHEBI:52266) has part SNIR4(2−) (CHEBI:52907)
SNIR4 dye (CHEBI:52266) has role fluorochrome (CHEBI:51217)
SNIR4 dye (CHEBI:52266) is a cyanine dye (CHEBI:37960)
SNIR4 dye (CHEBI:52266) is a organic potassium salt (CHEBI:50394)
IUPAC Names 
dipotassium 2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate
dipotassium (2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
Synonym  Source
SNIR4ChEBI