2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide

C15H30I2N2O3 — CID 3053859

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide
SMILESC[N+]1(CCOC(=O)C[N+]2(C)CCCCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C15H30N2O3.2HI/c1-16(8-11-19-12-9-16)10-13-20-15(18)14-17(2)6-4-3-5-7-17;;/h3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCVOLWVDRLYUCFN-UHFFFAOYSA-L
MW540.22 g/mol
LogP-5.36
Rot. Bonds5

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide

2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide (PubChem CID 3053859) has the molecular formula C15H30I2N2O3 and a molecular weight of 540.22 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide
PubChem CID3053859
Molecular FormulaC15H30I2N2O3
Molecular Weight540.22 g/mol
Exact Mass540.03
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide
SMILESC[N+]1(CCOC(=O)C[N+]2(C)CCCCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C15H30N2O3.2HI/c1-16(8-11-19-12-9-16)10-13-20-15(18)14-17(2)6-4-3-5-7-17;;/h3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCVOLWVDRLYUCFN-UHFFFAOYSA-L
XLogP-5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.22
LogP ≤ 5-5.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide (CID 3053859) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide is C[N+]1(CCOC(=O)C[N+]2(C)CCCCC2)CCOCC1.[I-].[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide?
The InChIKey is CVOLWVDRLYUCFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H30N2O3.2HI/c1-16(8-11-19-12-9-16)10-13-20-15(18)14-17(2)6-4-3-5-7-17;;/h3-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide has a molecular weight of 540.22 g/mol, XLogP of -5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 2-(1-methylpiperidin-1-ium-1-yl)acetate diiodide is sourced from PubChem (CID 3053859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).