3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine

C48H100N2O — CID 11600150

IUPAC3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(CCN(CC)CC)OC(CCCCCCCCCCCCCCCCC)CCN(CC)CC
InChIInChI=1S/C48H100N2O/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-45-49(9-3)10-4)51-48(44-46-50(11-5)12-6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h47-48H,7-46H2,1-6H3
InChIKeyJHBLGPKSASPOCW-UHFFFAOYSA-N
MW721.34 g/mol
LogP15.73
Rot. Bonds44

About 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine

3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine (PubChem CID 11600150) has the molecular formula C48H100N2O and a molecular weight of 721.34 g/mol. Its IUPAC name is 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine.

Molecular Properties

Compound Name3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine
PubChem CID11600150
Molecular FormulaC48H100N2O
Molecular Weight721.34 g/mol
Exact Mass720.78
IUPAC Name3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(CCN(CC)CC)OC(CCCCCCCCCCCCCCCCC)CCN(CC)CC
InChIInChI=1S/C48H100N2O/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-45-49(9-3)10-4)51-48(44-46-50(11-5)12-6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h47-48H,7-46H2,1-6H3
InChIKeyJHBLGPKSASPOCW-UHFFFAOYSA-N
XLogP15.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
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

3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine
CID 73034967
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
4-icosan-4-yloxyicosane
CID 87313284
4-hexadecan-5-yloxyhexadecane
CID 57069400
3-pentadecan-3-yloxypentadecane
CID 57200588
3-icosan-3-yloxyicosane
CID 22595200
1-(diethylamino)octan-3-ol
CID 79086680
(Z)-3-[(Z)-1-[di(propan-2-yl)amino]icos-11-en-3-yl]oxy-N,N-di(propan-2-yl)icos-11-en-1-amine
CID 11672241
1-N,1-N-diethyl-3-N-methyldodecane-1,3-diamine
CID 79086744
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
heptadecan-9-yloxytin(3+)
CID 23451604

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine?
The IUPAC name of 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine (CID 11600150) is 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine.
What is the SMILES notation for 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine?
The canonical SMILES for 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine is CCCCCCCCCCCCCCCCCC(CCN(CC)CC)OC(CCCCCCCCCCCCCCCCC)CCN(CC)CC.
What is the InChIKey of 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine?
The InChIKey is JHBLGPKSASPOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H100N2O/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-45-49(9-3)10-4)51-48(44-46-50(11-5)12-6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h47-48H,7-46H2,1-6H3.
What are the key properties of 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine?
3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine has a molecular weight of 721.34 g/mol, XLogP of 15.73, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine is sourced from PubChem (CID 11600150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).