2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine

C48H99NO2 — CID 118244314

IUPAC2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCOCCOC
InChIInChI=1S/C48H99NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-48(47-49-43-40-44-51-46-45-50-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49H,4-47H2,1-3H3
InChIKeyBIZDVBZNKUQNBH-UHFFFAOYSA-N
MW722.32 g/mol
LogP16.11
Rot. Bonds47

About 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine

2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine (PubChem CID 118244314) has the molecular formula C48H99NO2 and a molecular weight of 722.32 g/mol. Its IUPAC name is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine.

Molecular Properties

Compound Name2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine
PubChem CID118244314
Molecular FormulaC48H99NO2
Molecular Weight722.32 g/mol
Exact Mass721.77
IUPAC Name2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCOCCOC
InChIInChI=1S/C48H99NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-48(47-49-43-40-44-51-46-45-50-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49H,4-47H2,1-3H3
InChIKeyBIZDVBZNKUQNBH-UHFFFAOYSA-N
XLogP16.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.32
LogP ≤ 516.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?
The IUPAC name of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine (CID 118244314) is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine.
What is the SMILES notation for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?
The canonical SMILES for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCOCCOC.
What is the InChIKey of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?
The InChIKey is BIZDVBZNKUQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H99NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-48(47-49-43-40-44-51-46-45-50-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49H,4-47H2,1-3H3.
What are the key properties of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?
2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine has a molecular weight of 722.32 g/mol, XLogP of 16.11, 47 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]docosan-1-amine is sourced from PubChem (CID 118244314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).