2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione

C28H40N2O2 — CID 54531572

About 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione

2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 54531572) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 54531572
• Molecular Formula: C28H40N2O2
• Molecular Weight: 436.64 g/mol
• Exact Mass: 436.31
• IUPAC Name: 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
• SMILES: CCCCC(CC)CNc1ccc2c3c(cccc13)C(=O)N(CC(CC)CCCC)C2=O
• InChI: InChI=1S/C28H40N2O2/c1-5-9-12-20(7-3)18-29-25-17-16-24-26-22(25)14-11-15-23(26)27(31)30(28(24)32)19-21(8-4)13-10-6-2/h11,14-17,20-21,29H,5-10,12-13,18-19H2,1-4H3
• InChIKey: YWYGISDFQDKQBM-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione (CID 54531572) is 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione is CCCCC(CC)CNc1ccc2c3c(cccc13)C(=O)N(CC(CC)CCCC)C2=O.

What is the InChIKey of 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione?

The InChIKey is YWYGISDFQDKQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-5-9-12-20(7-3)18-29-25-17-16-24-26-22(25)14-11-15-23(26)27(31)30(28(24)32)19-21(8-4)13-10-6-2/h11,14-17,20-21,29H,5-10,12-13,18-19H2,1-4H3.

What are the key properties of 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione?

2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 436.64 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 54531572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).