(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate

C25H43N4O6+ — CID 166148916

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate
SMILESCC1(C)CC(OC(=O)Cn2cc[n+](CC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C25H43N4O6/c1-22(2)11-18(12-23(3,4)28(22)32)34-20(30)15-26-9-10-27(17-26)16-21(31)35-19-13-24(5,6)29(33)25(7,8)14-19/h9-10,17-19,32-33H,11-16H2,1-8H3/q+1
InChIKeyGCBHWLOUBWRWMY-UHFFFAOYSA-N
MW495.64 g/mol
LogP2.68
Rot. Bonds6

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate (PubChem CID 166148916) has the molecular formula C25H43N4O6+ and a molecular weight of 495.64 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate
PubChem CID166148916
Molecular FormulaC25H43N4O6+
Molecular Weight495.64 g/mol
Exact Mass495.32
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate
SMILESCC1(C)CC(OC(=O)Cn2cc[n+](CC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C25H43N4O6/c1-22(2)11-18(12-23(3,4)28(22)32)34-20(30)15-26-9-10-27(17-26)16-21(31)35-19-13-24(5,6)29(33)25(7,8)14-19/h9-10,17-19,32-33H,11-16H2,1-8H3/q+1
InChIKeyGCBHWLOUBWRWMY-UHFFFAOYSA-N
XLogP2.68
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate (CID 166148916) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate is CC1(C)CC(OC(=O)Cn2cc[n+](CC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate?
The InChIKey is GCBHWLOUBWRWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N4O6/c1-22(2)11-18(12-23(3,4)28(22)32)34-20(30)15-26-9-10-27(17-26)16-21(31)35-19-13-24(5,6)29(33)25(7,8)14-19/h9-10,17-19,32-33H,11-16H2,1-8H3/q+1.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate has a molecular weight of 495.64 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate is sourced from PubChem (CID 166148916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).