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English
PUBCHEM_16213750
group of stereoisomers with the chemical formula C₂₉H₃₃BrN₂O
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
0 references
mass
504.17762577600007
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₉H₃₃BrN₂O
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
C=CCOC(c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccccc1)CC2C=C.[Br-]
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C.[Br-]
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C29H33N2O.BrH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28-,29+,31?;/m0./s1
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InChIKey
PMBXATROGBSNCU-PCOYAJJYSA-M
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CAS Registry Number
158195-40-5
0 references
PubChem CID
16213750
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
23248948
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID70584105
0 references
DSSTOX compound identifier
DTXCID00534870
0 references
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