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ChEBI
> Main
CHEBI:72706 - bedaquiline(2+)
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ChEBI Ontology
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ChEBI Name
bedaquiline(2+)
ChEBI ID
CHEBI:72706
Definition
An ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C32H33BrN2O2
Net Charge
+2
Average Mass
557.52100
Monoisotopic Mass
556.17144
InChI
InChI=1S/C32H31BrN2O2/c1-
35(2)
19-
18-
32(36,28-
15-
9-
13-
22-
10-
7-
8-
14-
26(22)
28)
30(23-
11-
5-
4-
6-
12-
23)
27-
21-
24-
20-
25(33)
16-
17-
29(24)
34-
31(27)
37-
3/h4-
17,20-
21,30,36H,18-
19H2,1-
3H3/p+2/t30-
,32-
/m1/s1
InChIKey
QUIJNHUBAXPXFS-XLJNKUFUSA-P
SMILES
COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12
ChEBI Ontology
Outgoing
bedaquiline(2+) (
CHEBI:72706
)
is a
ammonium ion derivative (
CHEBI:35274
)
bedaquiline(2+) (
CHEBI:72706
)
is a
organic cation (
CHEBI:25697
)
bedaquiline(2+) (
CHEBI:72706
)
is conjugate acid of
bedaquiline (
CHEBI:72292
)
Incoming
bedaquiline fumarate (
CHEBI:72295
)
has part
bedaquiline(2+) (
CHEBI:72706
)
bedaquiline (
CHEBI:72292
)
is conjugate base of
bedaquiline(2+) (
CHEBI:72706
)
IUPAC Name
6-
bromo-
3-
[(1
R
,2
S
)-
4-
(dimethylammonio)-
2-
hydroxy-
2-
(1-
naphthyl)-
1-
phenylbutyl]-
2-
methoxyquinolinium
Last Modified
07 March 2013