1-[methyl(octadecyl)amino]ethyl hexadecanoate

C37H75NO2 — CID 19781253

IUPAC1-[methyl(octadecyl)amino]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO2/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(4)36(3)40-37(39)34-32-30-28-26-24-22-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3
InChIKeyDXXKSRIKDXWNTA-UHFFFAOYSA-N
MW566.01 g/mol
LogP12.55
Rot. Bonds33

About 1-[methyl(octadecyl)amino]ethyl hexadecanoate

1-[methyl(octadecyl)amino]ethyl hexadecanoate (PubChem CID 19781253) has the molecular formula C37H75NO2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 1-[methyl(octadecyl)amino]ethyl hexadecanoate.

Molecular Properties

Compound Name1-[methyl(octadecyl)amino]ethyl hexadecanoate
PubChem CID19781253
Molecular FormulaC37H75NO2
Molecular Weight566.01 g/mol
Exact Mass565.58
IUPAC Name1-[methyl(octadecyl)amino]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO2/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(4)36(3)40-37(39)34-32-30-28-26-24-22-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3
InChIKeyDXXKSRIKDXWNTA-UHFFFAOYSA-N
XLogP12.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 512.55
H-Bond Donors ≤ 50
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-(dimethylamino)ethyl nonanoate
CID 88815154
1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate
CID 90103858
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
N,N-dimethylmethanamine;1-iodoethyl tetradecanoate
CID 88793397
1-(dimethylamino)propan-2-yl decanoate
CID 25190133
1-hydroxyethyl decanoate
CID 176884014
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
1-acetyloxyethyl hexadecanoate
CID 165389523
1-aminoethyl decanoate
CID 87547112

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(octadecyl)amino]ethyl hexadecanoate?
The IUPAC name of 1-[methyl(octadecyl)amino]ethyl hexadecanoate (CID 19781253) is 1-[methyl(octadecyl)amino]ethyl hexadecanoate.
What is the SMILES notation for 1-[methyl(octadecyl)amino]ethyl hexadecanoate?
The canonical SMILES for 1-[methyl(octadecyl)amino]ethyl hexadecanoate is CCCCCCCCCCCCCCCCCCN(C)C(C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-[methyl(octadecyl)amino]ethyl hexadecanoate?
The InChIKey is DXXKSRIKDXWNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO2/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(4)36(3)40-37(39)34-32-30-28-26-24-22-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3.
What are the key properties of 1-[methyl(octadecyl)amino]ethyl hexadecanoate?
1-[methyl(octadecyl)amino]ethyl hexadecanoate has a molecular weight of 566.01 g/mol, XLogP of 12.55, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(octadecyl)amino]ethyl hexadecanoate is sourced from PubChem (CID 19781253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).