2-octadecylisoindole-1,3-dione

C26H41NO2 — CID 3495344

IUPAC2-octadecylisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(27)29/h17-18,20-21H,2-16,19,22H2,1H3
InChIKeyBCZUGMNWRQGHFP-UHFFFAOYSA-N
MW399.62 g/mol
LogP7.54
Rot. Bonds17

About 2-octadecylisoindole-1,3-dione

2-octadecylisoindole-1,3-dione (PubChem CID 3495344) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-octadecylisoindole-1,3-dione.

Molecular Properties

Compound Name2-octadecylisoindole-1,3-dione
PubChem CID3495344
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-octadecylisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(27)29/h17-18,20-21H,2-16,19,22H2,1H3
InChIKeyBCZUGMNWRQGHFP-UHFFFAOYSA-N
XLogP7.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octadecylisoindole-1,3-dione?
The IUPAC name of 2-octadecylisoindole-1,3-dione (CID 3495344) is 2-octadecylisoindole-1,3-dione.
What is the SMILES notation for 2-octadecylisoindole-1,3-dione?
The canonical SMILES for 2-octadecylisoindole-1,3-dione is CCCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-octadecylisoindole-1,3-dione?
The InChIKey is BCZUGMNWRQGHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(27)29/h17-18,20-21H,2-16,19,22H2,1H3.
What are the key properties of 2-octadecylisoindole-1,3-dione?
2-octadecylisoindole-1,3-dione has a molecular weight of 399.62 g/mol, XLogP of 7.54, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylisoindole-1,3-dione is sourced from PubChem (CID 3495344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).