15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate

C51H103NO4 — CID 153453910

IUPAC15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate
SMILESCCCCCCCCCC(C)(O)CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCC(CC)CCCCC
InChIInChI=1S/C51H103NO4/c1-6-10-13-15-17-23-33-42-51(5,55)43-34-24-18-19-25-35-44-52(46-47-53)45-36-26-20-22-32-41-50(54)56-49(39-30-21-16-14-11-7-2)40-31-27-29-38-48(9-4)37-28-12-8-3/h48-49,53,55H,6-47H2,1-5H3
InChIKeyWFAUVQJTKVIJGJ-UHFFFAOYSA-N
MW794.39 g/mol
LogP15.46
Rot. Bonds46

About 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate

15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate (PubChem CID 153453910) has the molecular formula C51H103NO4 and a molecular weight of 794.39 g/mol. Its IUPAC name is 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate.

Molecular Properties

Compound Name15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate
PubChem CID153453910
Molecular FormulaC51H103NO4
Molecular Weight794.39 g/mol
Exact Mass793.79
IUPAC Name15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate
SMILESCCCCCCCCCC(C)(O)CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCC(CC)CCCCC
InChIInChI=1S/C51H103NO4/c1-6-10-13-15-17-23-33-42-51(5,55)43-34-24-18-19-25-35-44-52(46-47-53)45-36-26-20-22-32-41-50(54)56-49(39-30-21-16-14-11-7-2)40-31-27-29-38-48(9-4)37-28-12-8-3/h48-49,53,55H,6-47H2,1-5H3
InChIKeyWFAUVQJTKVIJGJ-UHFFFAOYSA-N
XLogP15.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.39
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate with MolForge

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Related Compounds

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate
CID 146564448
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
CID 170431569

Frequently Asked Questions

What is the IUPAC name of 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate?
The IUPAC name of 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate (CID 153453910) is 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate.
What is the SMILES notation for 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate?
The canonical SMILES for 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate is CCCCCCCCCC(C)(O)CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCC(CC)CCCCC.
What is the InChIKey of 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate?
The InChIKey is WFAUVQJTKVIJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H103NO4/c1-6-10-13-15-17-23-33-42-51(5,55)43-34-24-18-19-25-35-44-52(46-47-53)45-36-26-20-22-32-41-50(54)56-49(39-30-21-16-14-11-7-2)40-31-27-29-38-48(9-4)37-28-12-8-3/h48-49,53,55H,6-47H2,1-5H3.
What are the key properties of 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate?
15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate has a molecular weight of 794.39 g/mol, XLogP of 15.46, 46 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate is sourced from PubChem (CID 153453910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).