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(Q76149563)
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English
[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate
group of stereoisomers with the chemical formula C₁₇H₂₃ClN₂O₂
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Statements
instance of
group of stereoisomers
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subclass of
chemical compound
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mass
322.144805656
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₁₇H₂₃ClN₂O₂
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canonical SMILES
CCN1CC2CN(C)CC(C1)C2OC(=O)c1ccc(Cl)cc1
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CCN1C[C@H]2CN(C[C@@H](C1)C2OC(=O)C3=CC=C(C=C3)Cl)C
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Identifiers
InChI
InChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3/t13-,14+,16?
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InChIKey
PMCPYLGCPSNSLS-MZBDJJRSSA-N
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CAS Registry Number
89194-77-4
1 reference
InChIKey
PMCPYLGCPSNSLS-MZBDJJRSSA-N
stated in
CAS Common Chemistry
retrieved
9 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=89194-77-4
PubChem CID
3033742
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UniChem compound ID
28388069
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID30237569
1 reference
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
DSSTOX compound identifier
DTXCID30160060
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