bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate

C36H60N2O4 — CID 20512106

IUPACbis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate
SMILESCCCCCCCCC(Cc1ccccc1)(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C36H60N2O4/c1-10-11-12-13-14-18-21-36(22-27-19-16-15-17-20-27,30(39)41-28-23-32(2,3)37-33(4,5)24-28)31(40)42-29-25-34(6,7)38-35(8,9)26-29/h15-17,19-20,28-29,37-38H,10-14,18,21-26H2,1-9H3
InChIKeyMHNHWDYYXNEQAZ-UHFFFAOYSA-N
MW584.89 g/mol
LogP7.67
Rot. Bonds13

About bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate

bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate (PubChem CID 20512106) has the molecular formula C36H60N2O4 and a molecular weight of 584.89 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate
PubChem CID20512106
Molecular FormulaC36H60N2O4
Molecular Weight584.89 g/mol
Exact Mass584.46
IUPAC Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate
SMILESCCCCCCCCC(Cc1ccccc1)(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C36H60N2O4/c1-10-11-12-13-14-18-21-36(22-27-19-16-15-17-20-27,30(39)41-28-23-32(2,3)37-33(4,5)24-28)31(40)42-29-25-34(6,7)38-35(8,9)26-29/h15-17,19-20,28-29,37-38H,10-14,18,21-26H2,1-9H3
InChIKeyMHNHWDYYXNEQAZ-UHFFFAOYSA-N
XLogP7.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate?
The IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate (CID 20512106) is bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate.
What is the SMILES notation for bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate?
The canonical SMILES for bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate is CCCCCCCCC(Cc1ccccc1)(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate?
The InChIKey is MHNHWDYYXNEQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O4/c1-10-11-12-13-14-18-21-36(22-27-19-16-15-17-20-27,30(39)41-28-23-32(2,3)37-33(4,5)24-28)31(40)42-29-25-34(6,7)38-35(8,9)26-29/h15-17,19-20,28-29,37-38H,10-14,18,21-26H2,1-9H3.
What are the key properties of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate?
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate has a molecular weight of 584.89 g/mol, XLogP of 7.67, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzyl-2-octylpropanedioate is sourced from PubChem (CID 20512106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).