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

C28H44I2N2O2 — CID 160748401

IUPAC1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide
SMILESC.C.CI.C[N+]1(Cc2ccccc2)CCC(=O)CC1.O=C1CCN(Cc2ccccc2)CC1.[I-]
InChIInChI=1S/C13H18NO.C12H15NO.CH3I.2CH4.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;2*1H4;1H/q+1;;;;;/p-1
InChIKeyQLNMRYYOPDEZSL-UHFFFAOYSA-M
MW694.48 g/mol
LogP3.17
Rot. Bonds4

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

1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide (PubChem CID 160748401) has the molecular formula C28H44I2N2O2 and a molecular weight of 694.48 g/mol. Its IUPAC name is 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide.

Molecular Properties

Compound Name1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide
PubChem CID160748401
Molecular FormulaC28H44I2N2O2
Molecular Weight694.48 g/mol
Exact Mass694.15
IUPAC Name1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide
SMILESC.C.CI.C[N+]1(Cc2ccccc2)CCC(=O)CC1.O=C1CCN(Cc2ccccc2)CC1.[I-]
InChIInChI=1S/C13H18NO.C12H15NO.CH3I.2CH4.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;2*1H4;1H/q+1;;;;;/p-1
InChIKeyQLNMRYYOPDEZSL-UHFFFAOYSA-M
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.48
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide?
The IUPAC name of 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide (CID 160748401) is 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide.
What is the SMILES notation for 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide?
The canonical SMILES for 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide is C.C.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;methane;iodide?
The InChIKey is QLNMRYYOPDEZSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18NO.C12H15NO.CH3I.2CH4.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;2*1H4;1H/q+1;;;;;/p-1.
What are the key properties of 1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide?
1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide has a molecular weight of 694.48 g/mol, XLogP of 3.17, 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;methane;iodide is sourced from PubChem (CID 160748401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).