2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide

C48H97NO3 — CID 118244297

IUPAC2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)C(=O)NCCCOCCOC
InChIInChI=1S/C48H97NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47(48(50)49-43-40-44-52-46-45-51-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-46H2,1-3H3,(H,49,50)
InChIKeyBYVOKFHNBMLADN-UHFFFAOYSA-N
MW736.31 g/mol
LogP15.64
Rot. Bonds46

About 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide

2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide (PubChem CID 118244297) has the molecular formula C48H97NO3 and a molecular weight of 736.31 g/mol. Its IUPAC name is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide.

Molecular Properties

Compound Name2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide
PubChem CID118244297
Molecular FormulaC48H97NO3
Molecular Weight736.31 g/mol
Exact Mass735.75
IUPAC Name2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)C(=O)NCCCOCCOC
InChIInChI=1S/C48H97NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47(48(50)49-43-40-44-52-46-45-51-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-46H2,1-3H3,(H,49,50)
InChIKeyBYVOKFHNBMLADN-UHFFFAOYSA-N
XLogP15.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.31
LogP ≤ 515.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide?
The IUPAC name of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide (CID 118244297) is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide.
What is the SMILES notation for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide?
The canonical SMILES for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)C(=O)NCCCOCCOC.
What is the InChIKey of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide?
The InChIKey is BYVOKFHNBMLADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47(48(50)49-43-40-44-52-46-45-51-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-46H2,1-3H3,(H,49,50).
What are the key properties of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide?
2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide has a molecular weight of 736.31 g/mol, XLogP of 15.64, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosanamide is sourced from PubChem (CID 118244297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).