2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione

C47H52N2O8S — CID 91115238

About 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione

2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione (PubChem CID 91115238) has the molecular formula C47H52N2O8S and a molecular weight of 805.01 g/mol. Its IUPAC name is 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
• PubChem CID: 91115238
• Molecular Formula: C47H52N2O8S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.34
• IUPAC Name: 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCCCCCCCCCCON1C(=O)c2cccc3cccc(c23)C1=O.O=C1c2cccc3cccc(c23)C(=O)N1OSOOc1ccccc1
• InChI: InChI=1S/C29H41NO3.C18H11NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-30-28(31)25-21-17-19-24-20-18-22-26(27(24)25)29(30)32;20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)23-25-24-22-13-8-2-1-3-9-13/h17-22H,2-16,23H2,1H3;1-11H
• InChIKey: UZETYBOYWGCAKS-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione (CID 91115238) is 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione is CCCCCCCCCCCCCCCCCON1C(=O)c2cccc3cccc(c23)C1=O.O=C1c2cccc3cccc(c23)C(=O)N1OSOOc1ccccc1.

What is the InChIKey of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?

The InChIKey is UZETYBOYWGCAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3.C18H11NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-30-28(31)25-21-17-19-24-20-18-22-26(27(24)25)29(30)32;20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)23-25-24-22-13-8-2-1-3-9-13/h17-22H,2-16,23H2,1H3;1-11H.

What are the key properties of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?

2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 805.01 g/mol, XLogP of 12.18, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91115238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).