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

C49H101NO2 — CID 118244309

IUPAC2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CN(C)CCCOCCOC
InChIInChI=1S/C49H101NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-49(48-50(3)44-41-45-52-47-46-51-4)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h49H,5-48H2,1-4H3
InChIKeyGCXZGVJVHNVSST-UHFFFAOYSA-N
MW736.35 g/mol
LogP16.45
Rot. Bonds47

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

2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine (PubChem CID 118244309) has the molecular formula C49H101NO2 and a molecular weight of 736.35 g/mol. Its IUPAC name is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine.

Molecular Properties

Compound Name2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine
PubChem CID118244309
Molecular FormulaC49H101NO2
Molecular Weight736.35 g/mol
Exact Mass735.78
IUPAC Name2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CN(C)CCCOCCOC
InChIInChI=1S/C49H101NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-49(48-50(3)44-41-45-52-47-46-51-4)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h49H,5-48H2,1-4H3
InChIKeyGCXZGVJVHNVSST-UHFFFAOYSA-N
XLogP16.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.35
LogP ≤ 516.45
H-Bond Donors ≤ 50
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]-N-methyldocosan-1-amine?
The IUPAC name of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine (CID 118244309) is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine.
What is the SMILES notation for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine?
The canonical SMILES for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CN(C)CCCOCCOC.
What is the InChIKey of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine?
The InChIKey is GCXZGVJVHNVSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H101NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-49(48-50(3)44-41-45-52-47-46-51-4)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h49H,5-48H2,1-4H3.
What are the key properties of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine?
2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine has a molecular weight of 736.35 g/mol, XLogP of 16.45, 47 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]-N-methyldocosan-1-amine is sourced from PubChem (CID 118244309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).