[2-(diethylamino)ethylamino] octadecanoate

C24H50N2O2 — CID 175474278

IUPAC[2-(diethylamino)ethylamino] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)ONCCN(CC)CC
InChIInChI=1S/C24H50N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)28-25-22-23-26(5-2)6-3/h25H,4-23H2,1-3H3
InChIKeyQWRQTGLCIFQMQB-UHFFFAOYSA-N
MW398.68 g/mol
LogP6.64
Rot. Bonds22

About [2-(diethylamino)ethylamino] octadecanoate

[2-(diethylamino)ethylamino] octadecanoate (PubChem CID 175474278) has the molecular formula C24H50N2O2 and a molecular weight of 398.68 g/mol. Its IUPAC name is [2-(diethylamino)ethylamino] octadecanoate.

Molecular Properties

Compound Name[2-(diethylamino)ethylamino] octadecanoate
PubChem CID175474278
Molecular FormulaC24H50N2O2
Molecular Weight398.68 g/mol
Exact Mass398.39
IUPAC Name[2-(diethylamino)ethylamino] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)ONCCN(CC)CC
InChIInChI=1S/C24H50N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)28-25-22-23-26(5-2)6-3/h25H,4-23H2,1-3H3
InChIKeyQWRQTGLCIFQMQB-UHFFFAOYSA-N
XLogP6.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(hexylamino) octanoate
CID 174754807
(dodecylamino) octanoate
CID 175102615
(2-aminoethylamino) octadecanoate
CID 87496709
ethylamino decanoate
CID 151278124
(nonylamino) butanoate
CID 167224180
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
3-(diethylamino)propyl octadecanoate
CID 139896219
propylamino pentanoate;hydrochloride
CID 175097669
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
ethane;octadecanoyl octadecanoate
CID 174636018
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)ethylamino] octadecanoate?
The IUPAC name of [2-(diethylamino)ethylamino] octadecanoate (CID 175474278) is [2-(diethylamino)ethylamino] octadecanoate.
What is the SMILES notation for [2-(diethylamino)ethylamino] octadecanoate?
The canonical SMILES for [2-(diethylamino)ethylamino] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)ONCCN(CC)CC.
What is the InChIKey of [2-(diethylamino)ethylamino] octadecanoate?
The InChIKey is QWRQTGLCIFQMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)28-25-22-23-26(5-2)6-3/h25H,4-23H2,1-3H3.
What are the key properties of [2-(diethylamino)ethylamino] octadecanoate?
[2-(diethylamino)ethylamino] octadecanoate has a molecular weight of 398.68 g/mol, XLogP of 6.64, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)ethylamino] octadecanoate is sourced from PubChem (CID 175474278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).