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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:52930 - ToTo-3(4+)
Main
ChEBI Ontology
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ChEBI Name
ToTo-3(4+)
ChEBI ID
CHEBI:52930
Definition
The tetracation of ToTo-3 dye.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C55H62N6S2
Net Charge
+4
Average Mass
871.25100
Monoisotopic Mass
870.44554
InChI
InChI=1S/C55H62N6S2/c1-
56(2)
44(24-
18-
38-
60-
40-
36-
42(46-
26-
7-
9-
28-
48(46)
60)
20-
15-
34-
54-
58(5)
50-
30-
11-
13-
32-
52(50)
62-
54)
22-
17-
23-
45(57(3)
4)
25-
19-
39-
61-
41-
37-
43(47-
27-
8-
10-
29-
49(47)
61)
21-
16-
35-
55-
59(6)
51-
31-
12-
14-
33-
53(51)
63-
55/h7-
16,20-
21,26-
37,40-
41H,17-
19,22-
25,38-
39H2,1-
6H3/q+4
InChIKey
IXZUKZCSVKLTKA-UHFFFAOYSA-N
SMILES
[H]
C(=Cc1cc[n+]
(CCCC(CCCC(CCC[n+]
2ccc(C([H]
)
=CC([H]
)
=C3Sc4ccccc4N3C)
c3ccccc23)
=[N+]
(C)
C)
=[N+]
(C)
C)
c2ccccc12)
C([H]
)
=C1Sc2ccccc2N1C
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
ToTo-3(4+) (
CHEBI:52930
)
has role
fluorochrome (
CHEBI:51217
)
ToTo-3(4+) (
CHEBI:52930
)
is a
benzothiazolium ion (
CHEBI:52838
)
ToTo-3(4+) (
CHEBI:52930
)
is a
cyanine dye (
CHEBI:37960
)
ToTo-3(4+) (
CHEBI:52930
)
is a
iminium ion (
CHEBI:35286
)
ToTo-3(4+) (
CHEBI:52930
)
is a
quinolinium ion (
CHEBI:52837
)
Incoming
ToTo-3 (
CHEBI:52299
)
has part
ToTo-3(4+) (
CHEBI:52930
)
IUPAC Names
1,1'-
[4,8-
bis(dimethyliminio)undecane-
1,11-
diyl]bis{4-
[3-
(3-
methyl-
1,3-
benzothiazol-
2(3
H
)-
ylidene)prop-
1-
en-
1-
yl]quinolinium}
2,2'-
{[4,8-
bis(dimethyliminio)undecane-
1,11-
diyl]bis[quinolin-
1-
yl-
4-
ylideneprop-
1-
en-
1-
yl-
3-
ylidene]}bis(3-
methyl-
1,3-
benzothiazol-
3-
ium)
Synonyms
Sources
ToTo-3 cation
ChEBI
ToTo-3 tetracation
ChEBI
Last Modified
06 August 2009