N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide

C48H97NO3 — CID 118244320

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

About N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide

N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide (PubChem CID 118244320) has the molecular formula C48H97NO3 and a molecular weight of 736.31 g/mol. Its IUPAC name is N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide.

Molecular Properties

Compound NameN-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide
PubChem CID118244320
Molecular FormulaC48H97NO3
Molecular Weight736.31 g/mol
Exact Mass735.75
IUPAC NameN-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNC(=O)CCOCCOC
InChIInChI=1S/C48H97NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(46-49-48(50)42-43-52-45-44-51-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-46H2,1-3H3,(H,49,50)
InChIKeyVELYDYYJQUWTAD-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 N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide?
The IUPAC name of N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide (CID 118244320) is N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide.
What is the SMILES notation for N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide?
The canonical SMILES for N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNC(=O)CCOCCOC.
What is the InChIKey of N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide?
The InChIKey is VELYDYYJQUWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(46-49-48(50)42-43-52-45-44-51-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-46H2,1-3H3,(H,49,50).
What are the key properties of N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide?
N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide 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 N-(2-icosyldocosyl)-3-(2-methoxyethoxy)propanamide is sourced from PubChem (CID 118244320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).