20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine

C48H100N2O — CID 87698049

IUPAC20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine
SMILESCCN(CC)CCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCN(CC)CC
InChIInChI=1S/C48H100N2O/c1-5-49(6-2)45-41-37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-39-43-47-51-48-44-40-36-32-28-24-20-16-12-10-14-18-22-26-30-34-38-42-46-50(7-3)8-4/h5-48H2,1-4H3
InChIKeyUMJDIAJSZWTMHY-UHFFFAOYSA-N
MW721.34 g/mol
LogP15.73
Rot. Bonds46

About 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine

20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine (PubChem CID 87698049) has the molecular formula C48H100N2O and a molecular weight of 721.34 g/mol. Its IUPAC name is 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine.

Molecular Properties

Compound Name20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine
PubChem CID87698049
Molecular FormulaC48H100N2O
Molecular Weight721.34 g/mol
Exact Mass720.78
IUPAC Name20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine
SMILESCCN(CC)CCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCN(CC)CC
InChIInChI=1S/C48H100N2O/c1-5-49(6-2)45-41-37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-39-43-47-51-48-44-40-36-32-28-24-20-16-12-10-14-18-22-26-30-34-38-42-46-50(7-3)8-4/h5-48H2,1-4H3
InChIKeyUMJDIAJSZWTMHY-UHFFFAOYSA-N
XLogP15.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.34
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(diethylamino)ethoxy]butan-1-amine
CID 62459330
N-butyl-N-[2-[2-(diethylamino)ethoxy]ethyl]butan-1-amine
CID 19822695
19-(diethylamino)nonadecyl formate
CID 87851471
bis[6-(diethylamino)hexyl] carbonate
CID 54452513
20-(diethylamino)icosyl formate
CID 87852007
16-(diethylamino)hexadecyl formate
CID 87852321
12-(diethylamino)dodecyl formate
CID 87851573
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
5-[10-[5-(dimethylamino)pentoxy]decoxy]-N,N-dimethylpentan-1-amine
CID 154134188
N-ethyl-N-(2-hexoxyethyl)-2-methoxyethanamine
CID 145404707
bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride
CID 173301568
decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate
CID 168894532

Frequently Asked Questions

What is the IUPAC name of 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine?
The IUPAC name of 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine (CID 87698049) is 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine.
What is the SMILES notation for 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine?
The canonical SMILES for 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine is CCN(CC)CCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCN(CC)CC.
What is the InChIKey of 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine?
The InChIKey is UMJDIAJSZWTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H100N2O/c1-5-49(6-2)45-41-37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-39-43-47-51-48-44-40-36-32-28-24-20-16-12-10-14-18-22-26-30-34-38-42-46-50(7-3)8-4/h5-48H2,1-4H3.
What are the key properties of 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine?
20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine has a molecular weight of 721.34 g/mol, XLogP of 15.73, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[20-(diethylamino)icosoxy]-N,N-diethylicosan-1-amine is sourced from PubChem (CID 87698049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).