CHEBI:52266 - SNIR4 dye

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ChEBI Name SNIR4 dye
ChEBI ID CHEBI:52266
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C36H36IK2N3O10S3
Net Charge 0
Average Mass 971.98100
Monoisotopic Mass 970.98817
InChI InChI=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
InChIKey TZMDGHYNUMZBHU-UHFFFAOYSA-L
SMILES [K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)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 )
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ChEBI Ontology
Outgoing 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 (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
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
Synonym Source
SNIR4 ChEBI
Last Modified
04 August 2009