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CHEBI:52906 - SNIR2(1−)

ChEBI IDCHEBI:52906
ChEBI NameSNIR2(1−)
Stars
ASCII NameSNIR2(1-)
DefinitionAn anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end.
Last Modified4 August 2009
SubmitterSteve
DownloadsMolfile
FormulaC36H37IN3O7S2
Net Charge-1
Average Mass814.744
Monoisotopic Mass814.11231
SMILESCC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C36H38IN3O7S2/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47)/p-1
InChIKeyWKEAUPFBSDWWTF-UHFFFAOYSA-M
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
SNIR2(1−) (CHEBI:52906) has role fluorochrome (CHEBI:51217)
SNIR2(1−) (CHEBI:52906) is a cyanine dye (CHEBI:37960)
SNIR2(1−) (CHEBI:52906) is a indolium ion (CHEBI:52840)
SNIR2(1−) (CHEBI:52906) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
SNIR2 dye (CHEBI:52264) has part SNIR2(1−) (CHEBI:52906)
IUPAC Names 
3-ethyl-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-1H-benzo[e]indolium-6,8-disulfonate
(2E)-3-ethyl-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-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
Synonym  Source
SNIR2 anionChEBI