[2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate

C11H16I4NO5+ — CID 162508597

IUPAC[2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate
SMILESO=C(OCC(C[NH+]1CCOCC1)OC(=O)C(I)I)C(I)I
InChIInChI=1S/C11H15I4NO5/c12-8(13)10(17)20-6-7(21-11(18)9(14)15)5-16-1-3-19-4-2-16/h7-9H,1-6H2/p+1
InChIKeyFCYPHTDSZYOBNN-UHFFFAOYSA-O
MW749.87 g/mol
LogP0.75
Rot. Bonds7

About [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate

[2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate (PubChem CID 162508597) has the molecular formula C11H16I4NO5+ and a molecular weight of 749.87 g/mol. Its IUPAC name is [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate.

Molecular Properties

Compound Name[2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate
PubChem CID162508597
Molecular FormulaC11H16I4NO5+
Molecular Weight749.87 g/mol
Exact Mass749.72
IUPAC Name[2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate
SMILESO=C(OCC(C[NH+]1CCOCC1)OC(=O)C(I)I)C(I)I
InChIInChI=1S/C11H15I4NO5/c12-8(13)10(17)20-6-7(21-11(18)9(14)15)5-16-1-3-19-4-2-16/h7-9H,1-6H2/p+1
InChIKeyFCYPHTDSZYOBNN-UHFFFAOYSA-O
XLogP0.75
TPSA66.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.87
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate?
The IUPAC name of [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate (CID 162508597) is [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate.
What is the SMILES notation for [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate?
The canonical SMILES for [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate is O=C(OCC(C[NH+]1CCOCC1)OC(=O)C(I)I)C(I)I.
What is the InChIKey of [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate?
The InChIKey is FCYPHTDSZYOBNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15I4NO5/c12-8(13)10(17)20-6-7(21-11(18)9(14)15)5-16-1-3-19-4-2-16/h7-9H,1-6H2/p+1.
What are the key properties of [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate?
[2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate has a molecular weight of 749.87 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-diiodoacetyl)oxy-3-morpholin-4-ium-4-ylpropyl] 2,2-diiodoacetate is sourced from PubChem (CID 162508597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).