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

C27H47N4O6+ — CID 167290042

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
SMILESCC1(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C27H47N4O6/c1-24(2)15-20(16-25(3,4)30(24)34)36-22(32)9-11-28-13-14-29(19-28)12-10-23(33)37-21-17-26(5,6)31(35)27(7,8)18-21/h13-14,19-21,34-35H,9-12,15-18H2,1-8H3/q+1
InChIKeyYFEQEUFCJZKUSU-UHFFFAOYSA-N
MW523.70 g/mol
LogP3.46
Rot. Bonds8

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

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate (PubChem CID 167290042) has the molecular formula C27H47N4O6+ and a molecular weight of 523.70 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
PubChem CID167290042
Molecular FormulaC27H47N4O6+
Molecular Weight523.70 g/mol
Exact Mass523.35
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
SMILESCC1(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C27H47N4O6/c1-24(2)15-20(16-25(3,4)30(24)34)36-22(32)9-11-28-13-14-29(19-28)12-10-23(33)37-21-17-26(5,6)31(35)27(7,8)18-21/h13-14,19-21,34-35H,9-12,15-18H2,1-8H3/q+1
InChIKeyYFEQEUFCJZKUSU-UHFFFAOYSA-N
XLogP3.46
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 53.46
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) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate (CID 167290042) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate is CC1(C)CC(OC(=O)CCn2cc[n+](CCC(=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) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
The InChIKey is YFEQEUFCJZKUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N4O6/c1-24(2)15-20(16-25(3,4)30(24)34)36-22(32)9-11-28-13-14-29(19-28)12-10-23(33)37-21-17-26(5,6)31(35)27(7,8)18-21/h13-14,19-21,34-35H,9-12,15-18H2,1-8H3/q+1.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate has a molecular weight of 523.70 g/mol, XLogP of 3.46, 8 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) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate is sourced from PubChem (CID 167290042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).