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(Q82547803)
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PUBCHEM_24193269
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
613.15572734009
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₃₁H₃₀BrN₆O₃⁺
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
Br.CCn1ccc(=[NH+]c2ccc(N=C(O)c3ccc(N=c4ccn(CC)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C31H28N6O3.BrH/c1-3-35-18-15-26(16-19-35)32-23-9-11-25(12-10-23)34-31(38)22-5-7-24(8-6-22)33-29-17-20-36(4-2)30-14-13-27(37(39)40)21-28(29)30;/h5-21H,3-4H2,1-2H3,(H,34,38);1H/p+1
0 references
InChIKey
RKLQFOUQAAHJSG-UHFFFAOYSA-O
0 references
CAS Registry Number
50308-91-3
0 references
PubChem CID
24193269
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
59173348
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID50638312
0 references
DSSTOX compound identifier
DTXCID60589063
0 references
NSC number
150517
0 references
166892
0 references
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