2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide

C7H16BrNO2 — CID 66659326

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide
SMILESC[N+]1(CCO)CCOCC1.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-8(2-5-9)3-6-10-7-4-8;/h9H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyYDOMEHLVYWIFAL-UHFFFAOYSA-M
MW226.11 g/mol
LogP-3.54
Rot. Bonds2

About 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide

2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide (PubChem CID 66659326) has the molecular formula C7H16BrNO2 and a molecular weight of 226.11 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide
PubChem CID66659326
Molecular FormulaC7H16BrNO2
Molecular Weight226.11 g/mol
Exact Mass225.04
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide
SMILESC[N+]1(CCO)CCOCC1.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-8(2-5-9)3-6-10-7-4-8;/h9H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyYDOMEHLVYWIFAL-UHFFFAOYSA-M
XLogP-3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-3.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide 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 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide (CID 66659326) is 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide is C[N+]1(CCO)CCOCC1.[Br-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide?
The InChIKey is YDOMEHLVYWIFAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.BrH/c1-8(2-5-9)3-6-10-7-4-8;/h9H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide?
2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide has a molecular weight of 226.11 g/mol, XLogP of -3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethanol bromide is sourced from PubChem (CID 66659326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).