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(Q82894631)
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English
2-Bromo-6-methyl-8-[(2-phenyl-1H-imidazol-1-yl)methyl]ergoline
chemical compound
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
0 references
mass
460.12625890000004
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₅H₂₅BrN₄
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CN1CC(Cn2ccnc2-c2ccccc2)CC2c3cccc4[nH]c(Br)c(c34)CC21
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CN1CC(Cn2ccnc2-c2ccccc2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C25H25BrN4/c1-29-14-16(15-30-11-10-27-25(30)17-6-3-2-4-7-17)12-19-18-8-5-9-21-23(18)20(13-22(19)29)24(26)28-21/h2-11,16,19,22,28H,12-15H2,1H3/t16?,19-,22-/m1/s1
0 references
InChIKey
VKABNRMTNPWHBD-RYLMWKJUSA-N
0 references
CAS Registry Number
115219-10-8
0 references
PubChem CID
3086567
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
32047489
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID30921658
0 references
DSSTOX compound identifier
DTXCID701350548
0 references
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