3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione

C48H85N3O4 — CID 165361786

IUPAC3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCC=CC1CC(=O)N(CCNCCN2C(=O)CC(C=CCCCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C48H85N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-41-45(52)50(47(43)54)39-37-49-38-40-51-46(53)42-44(48(51)55)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,43-44,49H,3-32,37-42H2,1-2H3
InChIKeyJBJKXINFXMMPNN-UHFFFAOYSA-N
MW768.22 g/mol
LogP12.18
Rot. Bonds38

About 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione

3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione (PubChem CID 165361786) has the molecular formula C48H85N3O4 and a molecular weight of 768.22 g/mol. Its IUPAC name is 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione
PubChem CID165361786
Molecular FormulaC48H85N3O4
Molecular Weight768.22 g/mol
Exact Mass767.65
IUPAC Name3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCC=CC1CC(=O)N(CCNCCN2C(=O)CC(C=CCCCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C48H85N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-41-45(52)50(47(43)54)39-37-49-38-40-51-46(53)42-44(48(51)55)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,43-44,49H,3-32,37-42H2,1-2H3
InChIKeyJBJKXINFXMMPNN-UHFFFAOYSA-N
XLogP12.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.22
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione (CID 165361786) is 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCC=CC1CC(=O)N(CCNCCN2C(=O)CC(C=CCCCCCCCCCCCCCCCC)C2=O)C1=O.
What is the InChIKey of 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione?
The InChIKey is JBJKXINFXMMPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H85N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-41-45(52)50(47(43)54)39-37-49-38-40-51-46(53)42-44(48(51)55)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,43-44,49H,3-32,37-42H2,1-2H3.
What are the key properties of 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione?
3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione has a molecular weight of 768.22 g/mol, XLogP of 12.18, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-1-enyl-1-[2-[2-(3-octadec-1-enyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 165361786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).