(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate

C15H26N3O3+ — CID 88911242

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate
SMILESC[n+]1ccn(CC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)c1
InChIInChI=1S/C15H26N3O3/c1-14(2)8-12(9-15(3,4)18(14)20)21-13(19)10-17-7-6-16(5)11-17/h6-7,11-12,20H,8-10H2,1-5H3/q+1
InChIKeyXOIYZLVVJNYPIS-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.27
Rot. Bonds3

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate (PubChem CID 88911242) has the molecular formula C15H26N3O3+ and a molecular weight of 296.39 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate
PubChem CID88911242
Molecular FormulaC15H26N3O3+
Molecular Weight296.39 g/mol
Exact Mass296.20
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate
SMILESC[n+]1ccn(CC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)c1
InChIInChI=1S/C15H26N3O3/c1-14(2)8-12(9-15(3,4)18(14)20)21-13(19)10-17-7-6-16(5)11-17/h6-7,11-12,20H,8-10H2,1-5H3/q+1
InChIKeyXOIYZLVVJNYPIS-UHFFFAOYSA-N
XLogP1.27
TPSA58.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate (CID 88911242) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate is C[n+]1ccn(CC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)c1.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
The InChIKey is XOIYZLVVJNYPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N3O3/c1-14(2)8-12(9-15(3,4)18(14)20)21-13(19)10-17-7-6-16(5)11-17/h6-7,11-12,20H,8-10H2,1-5H3/q+1.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate has a molecular weight of 296.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate is sourced from PubChem (CID 88911242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).