1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate

C42H83NO5 — CID 90103858

IUPAC1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)N(CCO)C(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)47-39(3)43(37-38-44)40(4)48-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40,44H,5-38H2,1-4H3
InChIKeyHJJWWKXKXXNKDT-UHFFFAOYSA-N
MW682.13 g/mol
LogP12.58
Rot. Bonds38

About 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate

1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate (PubChem CID 90103858) has the molecular formula C42H83NO5 and a molecular weight of 682.13 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate.

Molecular Properties

Compound Name1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate
PubChem CID90103858
Molecular FormulaC42H83NO5
Molecular Weight682.13 g/mol
Exact Mass681.63
IUPAC Name1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)N(CCO)C(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)47-39(3)43(37-38-44)40(4)48-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40,44H,5-38H2,1-4H3
InChIKeyHJJWWKXKXXNKDT-UHFFFAOYSA-N
XLogP12.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.13
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)ethyl nonanoate
CID 88815154
1-[methyl(octadecyl)amino]ethyl hexadecanoate
CID 19781253
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
3-methylbutan-2-yl icosanoate
CID 58052123
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
propan-2-yl undecanoate
CID 3016538
8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate
CID 167147603
4-hydroxybutan-2-yl octadecanoate
CID 71324433
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
1-hydroxypropan-2-yl henicosanoate
CID 102118706

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The IUPAC name of 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate (CID 90103858) is 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate.
What is the SMILES notation for 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The canonical SMILES for 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)N(CCO)C(C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate?
The InChIKey is HJJWWKXKXXNKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)47-39(3)43(37-38-44)40(4)48-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40,44H,5-38H2,1-4H3.
What are the key properties of 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate?
1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate has a molecular weight of 682.13 g/mol, XLogP of 12.58, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate is sourced from PubChem (CID 90103858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).