2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate

C34H68N2O3 — CID 122673108

IUPAC2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN1CCN(CCO)C1CCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-35(29-31-37)27-28-36(33)30-32-39-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3
InChIKeyPHAGPKPSWMMIDX-UHFFFAOYSA-N
MW552.93 g/mol
LogP8.87
Rot. Bonds29

About 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate

2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate (PubChem CID 122673108) has the molecular formula C34H68N2O3 and a molecular weight of 552.93 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
PubChem CID122673108
Molecular FormulaC34H68N2O3
Molecular Weight552.93 g/mol
Exact Mass552.52
IUPAC Name2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN1CCN(CCO)C1CCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-35(29-31-37)27-28-36(33)30-32-39-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3
InChIKeyPHAGPKPSWMMIDX-UHFFFAOYSA-N
XLogP8.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-(2-hydroxyethyl)-2-pentadecylimidazolidin-1-yl]ethyl hexadecanoate
CID 175162641
2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175081948
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate
CID 168821455
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
2-heptadecyl-1-octadecyl-3-propylimidazolidine
CID 20661967
ethane-1,2-diol;propyl octadecanoate
CID 87479973
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate
CID 178033289

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate?
The IUPAC name of 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate (CID 122673108) is 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate?
The canonical SMILES for 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCN1CCN(CCO)C1CCCCCCCCCCCCC.
What is the InChIKey of 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate?
The InChIKey is PHAGPKPSWMMIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-35(29-31-37)27-28-36(33)30-32-39-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3.
What are the key properties of 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate?
2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate has a molecular weight of 552.93 g/mol, XLogP of 8.87, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate is sourced from PubChem (CID 122673108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).