2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate

C13H25INO5+ — CID 162509469

IUPAC2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate
SMILESCC(I)C(=O)OCCOCCOCC[NH+]1CCOCC1
InChIInChI=1S/C13H24INO5/c1-12(14)13(16)20-11-10-19-9-8-18-7-4-15-2-5-17-6-3-15/h12H,2-11H2,1H3/p+1
InChIKeyZSZJIFGPAIALHO-UHFFFAOYSA-O
MW402.25 g/mol
LogP-0.70
Rot. Bonds10

About 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate

2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate (PubChem CID 162509469) has the molecular formula C13H25INO5+ and a molecular weight of 402.25 g/mol. Its IUPAC name is 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate.

Molecular Properties

Compound Name2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate
PubChem CID162509469
Molecular FormulaC13H25INO5+
Molecular Weight402.25 g/mol
Exact Mass402.08
IUPAC Name2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate
SMILESCC(I)C(=O)OCCOCCOCC[NH+]1CCOCC1
InChIInChI=1S/C13H24INO5/c1-12(14)13(16)20-11-10-19-9-8-18-7-4-15-2-5-17-6-3-15/h12H,2-11H2,1H3/p+1
InChIKeyZSZJIFGPAIALHO-UHFFFAOYSA-O
XLogP-0.70
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholin-4-ium
CID 140879614
2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
CID 166970068
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
4-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2298140
[2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate
CID 162508597
2-[2-[2-[2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-iodopropanoate
CID 163668551
2-[13-(2-amino-2-oxoethyl)-1,4,10-trioxa-7,13-diazoniacyclopentadec-7-yl]acetamide
CID 7065669
2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate
CID 162509507
2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
CID 6942487
2-cyclohexylethyl 2-iodopropanoate
CID 155660085
[2-(2-iodopropanoyloxy)-3-morpholin-4-ylpropyl] 2-iodopropanoate
CID 162509021
N-[[(2R)-butan-2-yl]carbamoyl]-2-morpholin-4-ium-4-ylacetamide
CID 8903819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate?
The IUPAC name of 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate (CID 162509469) is 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate.
What is the SMILES notation for 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate?
The canonical SMILES for 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate is CC(I)C(=O)OCCOCCOCC[NH+]1CCOCC1.
What is the InChIKey of 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate?
The InChIKey is ZSZJIFGPAIALHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24INO5/c1-12(14)13(16)20-11-10-19-9-8-18-7-4-15-2-5-17-6-3-15/h12H,2-11H2,1H3/p+1.
What are the key properties of 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate?
2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate has a molecular weight of 402.25 g/mol, XLogP of -0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2-iodopropanoate is sourced from PubChem (CID 162509469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).