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ChEBI
> Main
CHEBI:52876 - NIR-4(2−)
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ChEBI Name
NIR-4(2−)
ChEBI ID
CHEBI:52876
ChEBI ASCII Name
NIR-4(2-)
Definition
An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Molfile
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Molfile
Formula
C34H40N2O11S3
Net Charge
-2
Average Mass
748.88300
Monoisotopic Mass
748.18052
InChI
InChI=1S/C34H42N2O11S3/c1-
33(2)
26-
22-
24(32(37)
38)
14-
16-
28(26)
35(18-
8-
10-
20-
48(39,40)
41)
30(33)
12-
6-
5-
7-
13-
31-
34(3,4)
27-
23-
25(50(45,46)
47)
15-
17-
29(27)
36(31)
19-
9-
11-
21-
49(42,43)
44/h5-
7,12-
17,22-
23H,8-
11,18-
21H2,1-
4H3,(H3-
,37,38,39,40,41,42,43,44,45,46,47)
/p-
2
InChIKey
KAONPJMZYMANRD-UHFFFAOYSA-L
SMILES
[H]
C(C=C([H]
)
C1=[N+]
(CCCCS([O-
]
)
(=O)
=O)
c2ccc(cc2C1(C)
C)
S([O-
]
)
(=O)
=O)
=CC([H]
)
=C1N(CCCCS([O-
]
)
(=O)
=O)
c2ccc(cc2C1(C)
C)
C(O)
=O
Roles Classification
Application
(s):
fluorochrome
A fluorescent dye used to stain biological specimens.
dye
(via
cyanine dye
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
NIR-4(2−) (
CHEBI:52876
)
has role
fluorochrome (
CHEBI:51217
)
NIR-4(2−) (
CHEBI:52876
)
is a
cyanine dye (
CHEBI:37960
)
NIR-4(2−) (
CHEBI:52876
)
is a
organosulfonate oxoanion (
CHEBI:33554
)
Incoming
NIR-4 dye (
CHEBI:52179
)
has part
NIR-4(2−) (
CHEBI:52876
)
IUPAC Names
2-
{5-
[5-
carboxy-
3,3-
dimethyl-
1-
(4-
sulfonatobutyl)-
1,3-
dihydro-
2
H
-
indol-
2-
ylidene]penta-
1,3-
dien-
1-
yl}-
3,3-
dimethyl-
1-
(4-
sulfonatobutyl)-
3
H
-
indolium-
5-
sulfonate
2-
{5-
[5-
carboxy-
3,3-
dimethyl-
1-
(4-
sulfonatobutyl)-
3
H
-
indolium-
2-
yl]penta-
2,4-
dien-
1-
ylidene}-
3,3-
dimethyl-
1-
(4-
sulfonatobutyl)indoline-
5-
sulfonate
Synonym
Source
NIR-4 anion
ChEBI
Last Modified
31 July 2009