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

C58H115NO4 — CID 54459451

IUPAC2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H115NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(53-55-62-57(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-56-63-58(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-56H2,1-3H3
InChIKeyXAOVLTFSYJGGBC-UHFFFAOYSA-N
MW890.56 g/mol
LogP19.16
Rot. Bonds55

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

2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate (PubChem CID 54459451) has the molecular formula C58H115NO4 and a molecular weight of 890.56 g/mol. Its IUPAC name is 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate.

Molecular Properties

Compound Name2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate
PubChem CID54459451
Molecular FormulaC58H115NO4
Molecular Weight890.56 g/mol
Exact Mass889.88
IUPAC Name2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H115NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(53-55-62-57(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-56-63-58(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-56H2,1-3H3
InChIKeyXAOVLTFSYJGGBC-UHFFFAOYSA-N
XLogP19.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.56
LogP ≤ 519.16
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-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate?
The IUPAC name of 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate (CID 54459451) is 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate.
What is the SMILES notation for 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate?
The canonical SMILES for 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate is CCCCCCCCCCCCCCCCCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate?
The InChIKey is XAOVLTFSYJGGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H115NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(53-55-62-57(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-56-63-58(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-56H2,1-3H3.
What are the key properties of 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate?
2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate has a molecular weight of 890.56 g/mol, XLogP of 19.16, 55 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate is sourced from PubChem (CID 54459451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).