2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid

C39H81NO4 — CID 90146098

IUPAC2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C21H45NO2.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20-23)19-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h23-24H,2-21H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyCJBGGNFMTDQFOK-UHFFFAOYSA-N
MW628.08 g/mol
LogP11.48
Rot. Bonds36

About 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid

2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid (PubChem CID 90146098) has the molecular formula C39H81NO4 and a molecular weight of 628.08 g/mol. Its IUPAC name is 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid.

Molecular Properties

Compound Name2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
PubChem CID90146098
Molecular FormulaC39H81NO4
Molecular Weight628.08 g/mol
Exact Mass627.62
IUPAC Name2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C21H45NO2.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20-23)19-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h23-24H,2-21H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyCJBGGNFMTDQFOK-UHFFFAOYSA-N
XLogP11.48
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
4-(didodecylamino)butanoic acid
CID 101313875
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[2-carboxyethyl(2-hydroxyethyl)amino]hexanoic acid
CID 82329589
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
3-[di(pentadecyl)amino]propanoic acid
CID 101313726

Frequently Asked Questions

What is the IUPAC name of 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid?
The IUPAC name of 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid (CID 90146098) is 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid.
What is the SMILES notation for 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid?
The canonical SMILES for 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCN(CCO)CCO.
What is the InChIKey of 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid?
The InChIKey is CJBGGNFMTDQFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO2.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20-23)19-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h23-24H,2-21H2,1H3;2-17H2,1H3,(H,19,20).
What are the key properties of 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid?
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid has a molecular weight of 628.08 g/mol, XLogP of 11.48, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid is sourced from PubChem (CID 90146098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).