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

C52H95N5O4 — CID 22833397

IUPAC3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(/C=C/CCCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C52H95N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(58)56(51(47)60)43-41-54-39-37-53-38-40-55-42-44-57-50(59)46-48(52(57)61)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,47-48,53-55H,3-32,37-46H2,1-2H3/b35-33+,36-34+
InChIKeyAZUQMKNTKCEUKF-LBYUQGKWSA-N
MW854.36 g/mol
LogP11.36
Rot. Bonds44

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

3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione (PubChem CID 22833397) has the molecular formula C52H95N5O4 and a molecular weight of 854.36 g/mol. Its IUPAC name is 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
PubChem CID22833397
Molecular FormulaC52H95N5O4
Molecular Weight854.36 g/mol
Exact Mass853.74
IUPAC Name3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(/C=C/CCCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C52H95N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(58)56(51(47)60)43-41-54-39-37-53-38-40-55-42-44-57-50(59)46-48(52(57)61)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,47-48,53-55H,3-32,37-46H2,1-2H3/b35-33+,36-34+
InChIKeyAZUQMKNTKCEUKF-LBYUQGKWSA-N
XLogP11.36
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.36
LogP ≤ 511.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione (CID 22833397) is 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(/C=C/CCCCCCCCCCCCCCCC)C2=O)C1=O.
What is the InChIKey of 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?
The InChIKey is AZUQMKNTKCEUKF-LBYUQGKWSA-N. The full InChI is InChI=1S/C52H95N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(58)56(51(47)60)43-41-54-39-37-53-38-40-55-42-44-57-50(59)46-48(52(57)61)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,47-48,53-55H,3-32,37-46H2,1-2H3/b35-33+,36-34+.
What are the key properties of 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?
3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione has a molecular weight of 854.36 g/mol, XLogP of 11.36, 44 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-octadec-1-enyl]-1-[2-[2-[2-[2-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22833397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).