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CHEBI:52905 - SNIR1(1−)

ChEBI IDCHEBI:52905
ChEBI NameSNIR1(1−)
Stars
ASCII NameSNIR1(1-)
DefinitionAn anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end.
Last Modified4 August 2009
SubmitterSteve
DownloadsMolfile
FormulaC34H35IN3O7S2
Net Charge-1
Average Mass788.706
Monoisotopic Mass788.09666
SMILESCC[N+]1=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/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1
InChIKeyRQHQZAMFRVIDKW-UHFFFAOYSA-M
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
SNIR1(1−) (CHEBI:52905) has role fluorochrome (CHEBI:51217)
SNIR1(1−) (CHEBI:52905) is a cyanine dye (CHEBI:37960)
SNIR1(1−) (CHEBI:52905) is a indolium ion (CHEBI:52840)
SNIR1(1−) (CHEBI:52905) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
SNIR1 dye (CHEBI:52263) has part SNIR1(1−) (CHEBI:52905)
IUPAC Names 
3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate
(2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
Synonym  Source
SNIR1 anionChEBI