2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione

C59H100N2O2 — CID 142513858

IUPAC2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C59H100N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-50-60(55-47-45-46-54(52-55)53-61-58(62)56-48-41-42-49-57(56)59(61)63)51-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45-49,52H,3-40,43-44,50-51,53H2,1-2H3
InChIKeyKWWZUSUMVUMGPN-UHFFFAOYSA-N
MW869.46 g/mol
LogP18.93
Rot. Bonds45

About 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione

2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione (PubChem CID 142513858) has the molecular formula C59H100N2O2 and a molecular weight of 869.46 g/mol. Its IUPAC name is 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione
PubChem CID142513858
Molecular FormulaC59H100N2O2
Molecular Weight869.46 g/mol
Exact Mass868.78
IUPAC Name2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C59H100N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-50-60(55-47-45-46-54(52-55)53-61-58(62)56-48-41-42-49-57(56)59(61)63)51-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45-49,52H,3-40,43-44,50-51,53H2,1-2H3
InChIKeyKWWZUSUMVUMGPN-UHFFFAOYSA-N
XLogP18.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.46
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione 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-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione (CID 142513858) is 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione is CCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)c1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is KWWZUSUMVUMGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H100N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-50-60(55-47-45-46-54(52-55)53-61-58(62)56-48-41-42-49-57(56)59(61)63)51-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45-49,52H,3-40,43-44,50-51,53H2,1-2H3.
What are the key properties of 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione?
2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 869.46 g/mol, XLogP of 18.93, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 142513858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).