2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione

C32H30N2O5S — CID 102179245

About 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 102179245) has the molecular formula C32H30N2O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 102179245
• Molecular Formula: C32H30N2O5S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.19
• IUPAC Name: 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCOCCN1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C32H30N2O5S/c35-31-24-9-5-7-23-8-6-10-25(30(23)24)32(36)34(31)16-18-38-20-22-39-21-19-37-17-15-33-26-11-1-3-13-28(26)40-29-14-4-2-12-27(29)33/h1-14H,15-22H2
• InChIKey: YEXDANUSYDUPKB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione (CID 102179245) is 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCOCCN1c2ccccc2Sc2ccccc21.

What is the InChIKey of 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is YEXDANUSYDUPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5S/c35-31-24-9-5-7-23-8-6-10-25(30(23)24)32(36)34(31)16-18-38-20-22-39-21-19-37-17-15-33-26-11-1-3-13-28(26)40-29-14-4-2-12-27(29)33/h1-14H,15-22H2.

What are the key properties of 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 554.67 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102179245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).