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

C60H117NO6 — CID 18146

IUPAC2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H117NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-57H2,1-3H3
InChIKeyUJMACCGITUHEGE-UHFFFAOYSA-N
MW948.60 g/mol
LogP18.70
Rot. Bonds57

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

2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate (PubChem CID 18146) has the molecular formula C60H117NO6 and a molecular weight of 948.60 g/mol. Its IUPAC name is 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate.

Molecular Properties

Compound Name2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate
PubChem CID18146
Molecular FormulaC60H117NO6
Molecular Weight948.60 g/mol
Exact Mass947.89
IUPAC Name2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H117NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-57H2,1-3H3
InChIKeyUJMACCGITUHEGE-UHFFFAOYSA-N
XLogP18.70
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds57
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.60
LogP ≤ 518.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The IUPAC name of 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate (CID 18146) is 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate.
What is the SMILES notation for 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The canonical SMILES for 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The InChIKey is UJMACCGITUHEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H117NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-57H2,1-3H3.
What are the key properties of 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate?
2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate has a molecular weight of 948.60 g/mol, XLogP of 18.70, 57 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-octadecanoyloxyethyl)amino]ethyl octadecanoate is sourced from PubChem (CID 18146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).