2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate

C58H113NO5 — CID 6452413

IUPAC2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)59(52-54-63-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-55-64-58(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3
InChIKeyPWKCDSIZVIREPL-UHFFFAOYSA-N
MW904.54 g/mol
LogP18.69
Rot. Bonds54

About 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate

2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate (PubChem CID 6452413) has the molecular formula C58H113NO5 and a molecular weight of 904.54 g/mol. Its IUPAC name is 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate.

Molecular Properties

Compound Name2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate
PubChem CID6452413
Molecular FormulaC58H113NO5
Molecular Weight904.54 g/mol
Exact Mass903.86
IUPAC Name2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)59(52-54-63-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-55-64-58(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3
InChIKeyPWKCDSIZVIREPL-UHFFFAOYSA-N
XLogP18.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.54
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The IUPAC name of 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate (CID 6452413) is 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate.
What is the SMILES notation for 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The canonical SMILES for 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The InChIKey is PWKCDSIZVIREPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)59(52-54-63-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-55-64-58(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3.
What are the key properties of 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate has a molecular weight of 904.54 g/mol, XLogP of 18.69, 54 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate is sourced from PubChem (CID 6452413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).