[2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate

C36H60N2O6 — CID 19834297

IUPAC[2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate
SMILESCCCCCCCCON1C(C)(C)CC(OC(=O)CCON2C(C)(C)CC(OC(=O)c3ccccc3)CC2(C)C)CC1(C)C
InChIInChI=1S/C36H60N2O6/c1-10-11-12-13-14-18-22-41-37-33(2,3)24-29(25-34(37,4)5)43-31(39)21-23-42-38-35(6,7)26-30(27-36(38,8)9)44-32(40)28-19-16-15-17-20-28/h15-17,19-20,29-30H,10-14,18,21-27H2,1-9H3
InChIKeyNNJPUNRTKVOJGB-UHFFFAOYSA-N
MW616.88 g/mol
LogP8.04
Rot. Bonds15

About [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate

[2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate (PubChem CID 19834297) has the molecular formula C36H60N2O6 and a molecular weight of 616.88 g/mol. Its IUPAC name is [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate
PubChem CID19834297
Molecular FormulaC36H60N2O6
Molecular Weight616.88 g/mol
Exact Mass616.45
IUPAC Name[2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate
SMILESCCCCCCCCON1C(C)(C)CC(OC(=O)CCON2C(C)(C)CC(OC(=O)c3ccccc3)CC2(C)C)CC1(C)C
InChIInChI=1S/C36H60N2O6/c1-10-11-12-13-14-18-22-41-37-33(2,3)24-29(25-34(37,4)5)43-31(39)21-23-42-38-35(6,7)26-30(27-36(38,8)9)44-32(40)28-19-16-15-17-20-28/h15-17,19-20,29-30H,10-14,18,21-27H2,1-9H3
InChIKeyNNJPUNRTKVOJGB-UHFFFAOYSA-N
XLogP8.04
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate?
The IUPAC name of [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate (CID 19834297) is [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate.
What is the SMILES notation for [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate?
The canonical SMILES for [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate is CCCCCCCCON1C(C)(C)CC(OC(=O)CCON2C(C)(C)CC(OC(=O)c3ccccc3)CC2(C)C)CC1(C)C.
What is the InChIKey of [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate?
The InChIKey is NNJPUNRTKVOJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O6/c1-10-11-12-13-14-18-22-41-37-33(2,3)24-29(25-34(37,4)5)43-31(39)21-23-42-38-35(6,7)26-30(27-36(38,8)9)44-32(40)28-19-16-15-17-20-28/h15-17,19-20,29-30H,10-14,18,21-27H2,1-9H3.
What are the key properties of [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate?
[2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate has a molecular weight of 616.88 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,6,6-tetramethyl-1-[3-oxo-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropoxy]piperidin-4-yl] benzoate is sourced from PubChem (CID 19834297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).