(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate

C15H25N3O3 — CID 59510316

IUPAC(2,2,6,6-tetramethyl-1-oxidopiperidin-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/C15H25N3O3/c1-14(2)8-12(9-15(3,4)18(14)20)21-13(19)10-17-7-6-16(5)11-17/h6-7,11-12H,8-10H2,1-5H3
InChIKeyDEOQEQRAODOOLO-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.38
Rot. Bonds3

About (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate

(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate (PubChem CID 59510316) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate
PubChem CID59510316
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(2,2,6,6-tetramethyl-1-oxidopiperidin-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/C15H25N3O3/c1-14(2)8-12(9-15(3,4)18(14)20)21-13(19)10-17-7-6-16(5)11-17/h6-7,11-12H,8-10H2,1-5H3
InChIKeyDEOQEQRAODOOLO-UHFFFAOYSA-N
XLogP1.38
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
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 (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
The IUPAC name of (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate (CID 59510316) is (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-oxidopiperidin-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 (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
The InChIKey is DEOQEQRAODOOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-14(2)8-12(9-15(3,4)18(14)20)21-13(19)10-17-7-6-16(5)11-17/h6-7,11-12H,8-10H2,1-5H3.
What are the key properties of (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate?
(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate has a molecular weight of 295.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate is sourced from PubChem (CID 59510316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).