1-(octadecylamino)ethyl octadecanoate

C38H77NO2 — CID 174990474

IUPAC1-(octadecylamino)ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCNC(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-37(3)41-38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39H,4-36H2,1-3H3
InChIKeyKWLNNVGNMZJYAH-UHFFFAOYSA-N
MW580.04 g/mol
LogP12.99
Rot. Bonds35

About 1-(octadecylamino)ethyl octadecanoate

1-(octadecylamino)ethyl octadecanoate (PubChem CID 174990474) has the molecular formula C38H77NO2 and a molecular weight of 580.04 g/mol. Its IUPAC name is 1-(octadecylamino)ethyl octadecanoate.

Molecular Properties

Compound Name1-(octadecylamino)ethyl octadecanoate
PubChem CID174990474
Molecular FormulaC38H77NO2
Molecular Weight580.04 g/mol
Exact Mass579.60
IUPAC Name1-(octadecylamino)ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCNC(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-37(3)41-38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39H,4-36H2,1-3H3
InChIKeyKWLNNVGNMZJYAH-UHFFFAOYSA-N
XLogP12.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(hydroxyamino)ethyl octadecanoate
CID 175042232
1-hydrazinylethyl heptanoate
CID 172831790
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-aminoethyl decanoate
CID 87547112
3-methylbutan-2-yl icosanoate
CID 58052123

Frequently Asked Questions

What is the IUPAC name of 1-(octadecylamino)ethyl octadecanoate?
The IUPAC name of 1-(octadecylamino)ethyl octadecanoate (CID 174990474) is 1-(octadecylamino)ethyl octadecanoate.
What is the SMILES notation for 1-(octadecylamino)ethyl octadecanoate?
The canonical SMILES for 1-(octadecylamino)ethyl octadecanoate is CCCCCCCCCCCCCCCCCCNC(C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(octadecylamino)ethyl octadecanoate?
The InChIKey is KWLNNVGNMZJYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-37(3)41-38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39H,4-36H2,1-3H3.
What are the key properties of 1-(octadecylamino)ethyl octadecanoate?
1-(octadecylamino)ethyl octadecanoate has a molecular weight of 580.04 g/mol, XLogP of 12.99, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octadecylamino)ethyl octadecanoate is sourced from PubChem (CID 174990474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).