[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

C39H58N2O6 — CID 57063329

IUPAC[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C39H58N2O6/c1-36(2)26-32(46-34(42)30-20-14-12-15-21-30)27-37(3,4)40(36)44-24-18-10-9-11-19-25-45-41-38(5,6)28-33(29-39(41,7)8)47-35(43)31-22-16-13-17-23-31/h12-17,20-23,32-33H,9-11,18-19,24-29H2,1-8H3
InChIKeyTWSVUXZFRSSKSJ-UHFFFAOYSA-N
MW650.90 g/mol
LogP8.56
Rot. Bonds14

About [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (PubChem CID 57063329) has the molecular formula C39H58N2O6 and a molecular weight of 650.90 g/mol. Its IUPAC name is [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
PubChem CID57063329
Molecular FormulaC39H58N2O6
Molecular Weight650.90 g/mol
Exact Mass650.43
IUPAC Name[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C39H58N2O6/c1-36(2)26-32(46-34(42)30-20-14-12-15-21-30)27-37(3,4)40(36)44-24-18-10-9-11-19-25-45-41-38(5,6)28-33(29-39(41,7)8)47-35(43)31-22-16-13-17-23-31/h12-17,20-23,32-33H,9-11,18-19,24-29H2,1-8H3
InChIKeyTWSVUXZFRSSKSJ-UHFFFAOYSA-N
XLogP8.56
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 58.56
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 [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The IUPAC name of [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (CID 57063329) is [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The canonical SMILES for [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C.
What is the InChIKey of [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The InChIKey is TWSVUXZFRSSKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2O6/c1-36(2)26-32(46-34(42)30-20-14-12-15-21-30)27-37(3,4)40(36)44-24-18-10-9-11-19-25-45-41-38(5,6)28-33(29-39(41,7)8)47-35(43)31-22-16-13-17-23-31/h12-17,20-23,32-33H,9-11,18-19,24-29H2,1-8H3.
What are the key properties of [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate has a molecular weight of 650.90 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 57063329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).