bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate

C44H68N2O6 — CID 19768362

IUPACbis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate
SMILESCC(ON1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1(C)C)c1ccccc1
InChIInChI=1S/C44H68N2O6/c1-33(35-23-17-15-18-24-35)51-45-41(3,4)29-37(30-42(45,5)6)49-39(47)27-21-13-11-12-14-22-28-40(48)50-38-31-43(7,8)46(44(9,10)32-38)52-34(2)36-25-19-16-20-26-36/h15-20,23-26,33-34,37-38H,11-14,21-22,27-32H2,1-10H3
InChIKeyZXUCLCHPAHRQOW-UHFFFAOYSA-N
MW721.04 g/mol
LogP10.62
Rot. Bonds17

About bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate

bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate (PubChem CID 19768362) has the molecular formula C44H68N2O6 and a molecular weight of 721.04 g/mol. Its IUPAC name is bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate.

Molecular Properties

Compound Namebis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate
PubChem CID19768362
Molecular FormulaC44H68N2O6
Molecular Weight721.04 g/mol
Exact Mass720.51
IUPAC Namebis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate
SMILESCC(ON1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1(C)C)c1ccccc1
InChIInChI=1S/C44H68N2O6/c1-33(35-23-17-15-18-24-35)51-45-41(3,4)29-37(30-42(45,5)6)49-39(47)27-21-13-11-12-14-22-28-40(48)50-38-31-43(7,8)46(44(9,10)32-38)52-34(2)36-25-19-16-20-26-36/h15-20,23-26,33-34,37-38H,11-14,21-22,27-32H2,1-10H3
InChIKeyZXUCLCHPAHRQOW-UHFFFAOYSA-N
XLogP10.62
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.04
LogP ≤ 510.62
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 bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate?
The IUPAC name of bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate (CID 19768362) is bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate.
What is the SMILES notation for bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate?
The canonical SMILES for bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate is CC(ON1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1(C)C)c1ccccc1.
What is the InChIKey of bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate?
The InChIKey is ZXUCLCHPAHRQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O6/c1-33(35-23-17-15-18-24-35)51-45-41(3,4)29-37(30-42(45,5)6)49-39(47)27-21-13-11-12-14-22-28-40(48)50-38-31-43(7,8)46(44(9,10)32-38)52-34(2)36-25-19-16-20-26-36/h15-20,23-26,33-34,37-38H,11-14,21-22,27-32H2,1-10H3.
What are the key properties of bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate?
bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate has a molecular weight of 721.04 g/mol, XLogP of 10.62, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] decanedioate is sourced from PubChem (CID 19768362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).