2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide

C14H28I2N2O4 — CID 3053867

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide
SMILESC[N+]1(CCOC(=O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C14H28N2O4.2HI/c1-15(3-8-18-9-4-15)7-12-20-14(17)13-16(2)5-10-19-11-6-16;;/h3-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYUMQIEUNIHUFFR-UHFFFAOYSA-L
MW542.20 g/mol
LogP-6.51
Rot. Bonds5

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide

2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide (PubChem CID 3053867) has the molecular formula C14H28I2N2O4 and a molecular weight of 542.20 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide
PubChem CID3053867
Molecular FormulaC14H28I2N2O4
Molecular Weight542.20 g/mol
Exact Mass542.01
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide
SMILESC[N+]1(CCOC(=O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C14H28N2O4.2HI/c1-15(3-8-18-9-4-15)7-12-20-14(17)13-16(2)5-10-19-11-6-16;;/h3-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYUMQIEUNIHUFFR-UHFFFAOYSA-L
XLogP-6.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.20
LogP ≤ 5-6.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide 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)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide (CID 3053867) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide is C[N+]1(CCOC(=O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide?
The InChIKey is YUMQIEUNIHUFFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H28N2O4.2HI/c1-15(3-8-18-9-4-15)7-12-20-14(17)13-16(2)5-10-19-11-6-16;;/h3-13H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide has a molecular weight of 542.20 g/mol, XLogP of -6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide is sourced from PubChem (CID 3053867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).