1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one

C50H100N2O — CID 21273082

IUPAC1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)C(C)N1CCCC1=O
InChIInChI=1S/C50H100N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-46-51(49(3)52-48-44-45-50(52)53)47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h49H,4-48H2,1-3H3
InChIKeyJUNIFHKQBAHSLF-UHFFFAOYSA-N
MW745.36 g/mol
LogP16.90
Rot. Bonds44

About 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one

1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one (PubChem CID 21273082) has the molecular formula C50H100N2O and a molecular weight of 745.36 g/mol. Its IUPAC name is 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one
PubChem CID21273082
Molecular FormulaC50H100N2O
Molecular Weight745.36 g/mol
Exact Mass744.78
IUPAC Name1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)C(C)N1CCCC1=O
InChIInChI=1S/C50H100N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-46-51(49(3)52-48-44-45-50(52)53)47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h49H,4-48H2,1-3H3
InChIKeyJUNIFHKQBAHSLF-UHFFFAOYSA-N
XLogP16.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.36
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one (CID 21273082) is 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one is CCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)C(C)N1CCCC1=O.
What is the InChIKey of 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one?
The InChIKey is JUNIFHKQBAHSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-46-51(49(3)52-48-44-45-50(52)53)47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h49H,4-48H2,1-3H3.
What are the key properties of 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one?
1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one has a molecular weight of 745.36 g/mol, XLogP of 16.90, 44 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 21273082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).