1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide

C8H15I2NO — CID 87845898

IUPAC1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide
SMILESCC[N+]1(CI)CCC(=O)CC1.[I-]
InChIInChI=1S/C8H15INO.HI/c1-2-10(7-9)5-3-8(11)4-6-10;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyYCKUQAVFLXEPOX-UHFFFAOYSA-M
MW395.02 g/mol
LogP-1.42
Rot. Bonds2

About 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide

1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide (PubChem CID 87845898) has the molecular formula C8H15I2NO and a molecular weight of 395.02 g/mol. Its IUPAC name is 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide.

Molecular Properties

Compound Name1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide
PubChem CID87845898
Molecular FormulaC8H15I2NO
Molecular Weight395.02 g/mol
Exact Mass394.92
IUPAC Name1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide
SMILESCC[N+]1(CI)CCC(=O)CC1.[I-]
InChIInChI=1S/C8H15INO.HI/c1-2-10(7-9)5-3-8(11)4-6-10;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyYCKUQAVFLXEPOX-UHFFFAOYSA-M
XLogP-1.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.02
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide?
The IUPAC name of 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide (CID 87845898) is 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide.
What is the SMILES notation for 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide?
The canonical SMILES for 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide is CC[N+]1(CI)CCC(=O)CC1.[I-].
What is the InChIKey of 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide?
The InChIKey is YCKUQAVFLXEPOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15INO.HI/c1-2-10(7-9)5-3-8(11)4-6-10;/h2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide?
1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide has a molecular weight of 395.02 g/mol, XLogP of -1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(iodomethyl)piperidin-1-ium-4-one iodide is sourced from PubChem (CID 87845898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).