bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate

C34H64N2O4 — CID 22754566

IUPACbis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate
SMILESCCC1(C)CCC(C)C(C)(CC)N1CCOC(=O)CCCCC(=O)OCCN1C(C)(CC)CCC(C)C1(C)CC
InChIInChI=1S/C34H64N2O4/c1-11-31(7)21-19-27(5)33(9,13-3)35(31)23-25-39-29(37)17-15-16-18-30(38)40-26-24-36-32(8,12-2)22-20-28(6)34(36,10)14-4/h27-28H,11-26H2,1-10H3
InChIKeyKXCIVTIBXJKOGU-UHFFFAOYSA-N
MW564.90 g/mol
LogP7.77
Rot. Bonds15

About bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate

bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate (PubChem CID 22754566) has the molecular formula C34H64N2O4 and a molecular weight of 564.90 g/mol. Its IUPAC name is bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate
PubChem CID22754566
Molecular FormulaC34H64N2O4
Molecular Weight564.90 g/mol
Exact Mass564.49
IUPAC Namebis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate
SMILESCCC1(C)CCC(C)C(C)(CC)N1CCOC(=O)CCCCC(=O)OCCN1C(C)(CC)CCC(C)C1(C)CC
InChIInChI=1S/C34H64N2O4/c1-11-31(7)21-19-27(5)33(9,13-3)35(31)23-25-39-29(37)17-15-16-18-30(38)40-26-24-36-32(8,12-2)22-20-28(6)34(36,10)14-4/h27-28H,11-26H2,1-10H3
InChIKeyKXCIVTIBXJKOGU-UHFFFAOYSA-N
XLogP7.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate?
The IUPAC name of bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate (CID 22754566) is bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate.
What is the SMILES notation for bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate?
The canonical SMILES for bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate is CCC1(C)CCC(C)C(C)(CC)N1CCOC(=O)CCCCC(=O)OCCN1C(C)(CC)CCC(C)C1(C)CC.
What is the InChIKey of bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate?
The InChIKey is KXCIVTIBXJKOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N2O4/c1-11-31(7)21-19-27(5)33(9,13-3)35(31)23-25-39-29(37)17-15-16-18-30(38)40-26-24-36-32(8,12-2)22-20-28(6)34(36,10)14-4/h27-28H,11-26H2,1-10H3.
What are the key properties of bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate?
bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate has a molecular weight of 564.90 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl] hexanedioate is sourced from PubChem (CID 22754566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).