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ChEBI
> Main
CHEBI:59719 - demarcarium
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ChEBI Ontology
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ChEBI Name
demarcarium
ChEBI ID
CHEBI:59719
Definition
The bis(quaternary ammonium) dication obtained by
N
,
N
'-dimethylation of the
N
,
N
'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C32H52N4O4
Net Charge
+2
Average Mass
556.77970
Monoisotopic Mass
556.39776
InChI
InChI=1S/C32H52N4O4/c1-
33(31(37)
39-
29-
21-
17-
19-
27(25-
29)
35(3,4)
5)
23-
15-
13-
11-
9-
10-
12-
14-
16-
24-
34(2)
32(38)
40-
30-
22-
18-
20-
28(26-
30)
36(6,7)
8/h17-
22,25-
26H,9-
16,23-
24H2,1-
8H3/q+2
InChIKey
RWZVPVOZTJJMNU-UHFFFAOYSA-N
SMILES
CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C
ChEBI Ontology
Outgoing
demarcarium (
CHEBI:59719
)
is a
carbamate ester (
CHEBI:23003
)
demarcarium (
CHEBI:59719
)
is a
quaternary ammonium ion (
CHEBI:35267
)
Incoming
demecarium bromide (
CHEBI:4391
)
has part
demarcarium (
CHEBI:59719
)
IUPAC Name
3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(
N
,
N
,
N
-trimethylanilinium)
Manual Xrefs
Databases
801
DrugCentral
LSM-5622
LINCS
View more database links
Registry Numbers
Types
Sources
3789785
Beilstein Registry Number
Beilstein
3789785
Reaxys Registry Number
Reaxys
Last Modified
22 February 2017