1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide

C8H16INO2 — CID 22494727

IUPAC1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide
SMILESC[N+]1(CCO)CCC(=O)CC1.[I-]
InChIInChI=1S/C8H16NO2.HI/c1-9(6-7-10)4-2-8(11)3-5-9;/h10H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyAVEFUPPCFJBAEA-UHFFFAOYSA-M
MW285.12 g/mol
LogP-3.21
Rot. Bonds2

About 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide

1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide (PubChem CID 22494727) has the molecular formula C8H16INO2 and a molecular weight of 285.12 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide
PubChem CID22494727
Molecular FormulaC8H16INO2
Molecular Weight285.12 g/mol
Exact Mass285.02
IUPAC Name1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide
SMILESC[N+]1(CCO)CCC(=O)CC1.[I-]
InChIInChI=1S/C8H16NO2.HI/c1-9(6-7-10)4-2-8(11)3-5-9;/h10H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyAVEFUPPCFJBAEA-UHFFFAOYSA-M
XLogP-3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 5-3.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide?
The IUPAC name of 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide (CID 22494727) is 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide?
The canonical SMILES for 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide is C[N+]1(CCO)CCC(=O)CC1.[I-].
What is the InChIKey of 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide?
The InChIKey is AVEFUPPCFJBAEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO2.HI/c1-9(6-7-10)4-2-8(11)3-5-9;/h10H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide?
1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide has a molecular weight of 285.12 g/mol, XLogP of -3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one iodide is sourced from PubChem (CID 22494727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).