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CID 418446

HCID 418446
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
C[N+]1(Cc2ccccc2)CCC(=O)CC1
InChIKey
OXBUCKZAUJPPAG-UHFFFAOYSA-N
Molecular formula
C13H18NO+
Average molar mass
204.29 g/mol

Names & identifiers

Preferred name
CID 418446
IUPAC
1-benzyl-1-methylpiperidin-1-ium-4-one

Names & synonyms

SCHEMBL321885

Database identifiers

PubChem CID
418446
Nikkaji
J1.327.632C

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
15
Formal charge
1
Complexity
221

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Related reactions

5 records
New reaction record
HRID 93938 reaction equation
HRID 93938As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 827433 reaction equation
HRID 827433As reactantTest data from https://doi.org/10.1039/C8SC04228D
HRID 1147204 reaction equation
HRID 1147204As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1203704 reaction equation
HRID 1203704As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1569288 reaction equation
HRID 1569288As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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