1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride

C7H14ClNO2 — CID 90043791

IUPAC1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride
SMILESCC(=O)[N+]1(C)CCOCC1.[Cl-]
InChIInChI=1S/C7H14NO2.ClH/c1-7(9)8(2)3-5-10-6-4-8;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyXQJWRXJECWBZFA-UHFFFAOYSA-M
MW179.65 g/mol
LogP-2.99
Rot. Bonds

About 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride

1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride (PubChem CID 90043791) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride.

Molecular Properties

Compound Name1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride
PubChem CID90043791
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride
SMILESCC(=O)[N+]1(C)CCOCC1.[Cl-]
InChIInChI=1S/C7H14NO2.ClH/c1-7(9)8(2)3-5-10-6-4-8;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyXQJWRXJECWBZFA-UHFFFAOYSA-M
XLogP-2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 5-2.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride?
The IUPAC name of 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride (CID 90043791) is 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride.
What is the SMILES notation for 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride?
The canonical SMILES for 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride is CC(=O)[N+]1(C)CCOCC1.[Cl-].
What is the InChIKey of 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride?
The InChIKey is XQJWRXJECWBZFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NO2.ClH/c1-7(9)8(2)3-5-10-6-4-8;/h3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride?
1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride has a molecular weight of 179.65 g/mol, XLogP of -2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride is sourced from PubChem (CID 90043791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).