(1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate

C11H15N2O6+ — CID 22027483

IUPAC(1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate
SMILESCC(=O)OC1C(OC(C)=O)[N+](C(C)=O)=CN1C(C)=O
InChIInChI=1S/C11H15N2O6/c1-6(14)12-5-13(7(2)15)11(19-9(4)17)10(12)18-8(3)16/h5,10-11H,1-4H3/q+1
InChIKeyQEFISKCOWHRJKK-UHFFFAOYSA-N
MW271.25 g/mol
LogP-0.79
Rot. Bonds2

About (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate

(1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate (PubChem CID 22027483) has the molecular formula C11H15N2O6+ and a molecular weight of 271.25 g/mol. Its IUPAC name is (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate.

Molecular Properties

Compound Name(1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate
PubChem CID22027483
Molecular FormulaC11H15N2O6+
Molecular Weight271.25 g/mol
Exact Mass271.09
IUPAC Name(1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate
SMILESCC(=O)OC1C(OC(C)=O)[N+](C(C)=O)=CN1C(C)=O
InChIInChI=1S/C11H15N2O6/c1-6(14)12-5-13(7(2)15)11(19-9(4)17)10(12)18-8(3)16/h5,10-11H,1-4H3/q+1
InChIKeyQEFISKCOWHRJKK-UHFFFAOYSA-N
XLogP-0.79
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate?
The IUPAC name of (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate (CID 22027483) is (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate.
What is the SMILES notation for (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate?
The canonical SMILES for (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate is CC(=O)OC1C(OC(C)=O)[N+](C(C)=O)=CN1C(C)=O.
What is the InChIKey of (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate?
The InChIKey is QEFISKCOWHRJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O6/c1-6(14)12-5-13(7(2)15)11(19-9(4)17)10(12)18-8(3)16/h5,10-11H,1-4H3/q+1.
What are the key properties of (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate?
(1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate has a molecular weight of 271.25 g/mol, XLogP of -0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diacetyl-5-acetyloxy-4,5-dihydroimidazol-1-ium-4-yl) acetate is sourced from PubChem (CID 22027483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).