1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide

C26H36I2N2O2 — CID 158321845

IUPAC1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide
SMILESCI.C[N+]1(Cc2ccccc2)CCC(=O)CC1.O=C1CCN(Cc2ccccc2)CC1.[I-]
InChIInChI=1S/C13H18NO.C12H15NO.CH3I.HI/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-2;/h2-6H,7-11H2,1H3;1-5H,6-10H2;1H3;1H/q+1;;;/p-1
InChIKeyKZYCHKKKJLUJPR-UHFFFAOYSA-M
MW662.39 g/mol
LogP1.90
Rot. Bonds4

About 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide

1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide (PubChem CID 158321845) has the molecular formula C26H36I2N2O2 and a molecular weight of 662.39 g/mol. Its IUPAC name is 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide.

Molecular Properties

Compound Name1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide
PubChem CID158321845
Molecular FormulaC26H36I2N2O2
Molecular Weight662.39 g/mol
Exact Mass662.09
IUPAC Name1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide
SMILESCI.C[N+]1(Cc2ccccc2)CCC(=O)CC1.O=C1CCN(Cc2ccccc2)CC1.[I-]
InChIInChI=1S/C13H18NO.C12H15NO.CH3I.HI/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-2;/h2-6H,7-11H2,1H3;1-5H,6-10H2;1H3;1H/q+1;;;/p-1
InChIKeyKZYCHKKKJLUJPR-UHFFFAOYSA-M
XLogP1.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide
CID 160748401
1-benzylpiperidin-4-one;butane
CID 70571840
dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide
CID 161233940
1-benzyl-3,3-dimethylpiperidin-4-one;1-benzylpiperidin-4-one
CID 159724836
1-[(4-ethylphenyl)methyl]piperidin-4-one
CID 11959577
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane
CID 90736428
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-3-methylpiperidin-4-one
CID 560965
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 13211620
1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane
CID 165039093

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide?
The IUPAC name of 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide (CID 158321845) is 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide.
What is the SMILES notation for 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide?
The canonical SMILES for 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide is CI.C[N+]1(Cc2ccccc2)CCC(=O)CC1.O=C1CCN(Cc2ccccc2)CC1.[I-].
What is the InChIKey of 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide?
The InChIKey is KZYCHKKKJLUJPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18NO.C12H15NO.CH3I.HI/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-2;/h2-6H,7-11H2,1H3;1-5H,6-10H2;1H3;1H/q+1;;;/p-1.
What are the key properties of 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide?
1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide has a molecular weight of 662.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide is sourced from PubChem (CID 158321845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).