2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

C35H36N4O12S — CID 146458491

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 146458491) has the molecular formula C35H36N4O12S and a molecular weight of 736.76 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• PubChem CID: 146458491
• Molecular Formula: C35H36N4O12S
• Molecular Weight: 736.76 g/mol
• Exact Mass: 736.21
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc5c(c4)Sc4cc([N+](=O)[O-])ccc4N5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H36N4O12S/c40-32-8-7-29(33(41)37-32)38-34(42)25-4-2-23(20-26(25)35(38)43)50-17-15-48-13-11-46-9-10-47-12-14-49-16-18-51-24-3-6-28-31(21-24)52-30-19-22(39(44)45)1-5-27(30)36-28/h1-6,19-21,29,36H,7-18H2,(H,37,40,41)
• InChIKey: JPDDDECUNXFDQV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 194.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.76
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 146458491) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc5c(c4)Sc4cc([N+](=O)[O-])ccc4N5)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The InChIKey is JPDDDECUNXFDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O12S/c40-32-8-7-29(33(41)37-32)38-34(42)25-4-2-23(20-26(25)35(38)43)50-17-15-48-13-11-46-9-10-47-12-14-49-16-18-51-24-3-6-28-31(21-24)52-30-19-22(39(44)45)1-5-27(30)36-28/h1-6,19-21,29,36H,7-18H2,(H,37,40,41).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 736.76 g/mol, XLogP of 3.73, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 146458491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).