2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione

C44H64BrN3O5 — CID 67622931

About 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione

2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione (PubChem CID 67622931) has the molecular formula C44H64BrN3O5 and a molecular weight of 794.92 g/mol. Its IUPAC name is 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione
• PubChem CID: 67622931
• Molecular Formula: C44H64BrN3O5
• Molecular Weight: 794.92 g/mol
• Exact Mass: 793.40
• IUPAC Name: 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCCCCCCCCCCBr.O=C1c2ccccc2C(=O)N1CCCCCCCCCCCCC1CNCCO1
• InChI: InChI=1S/C24H36N2O3.C20H28BrNO2/c27-23-21-14-10-11-15-22(21)24(28)26(23)17-12-8-6-4-2-1-3-5-7-9-13-20-19-25-16-18-29-20;21-15-11-7-5-3-1-2-4-6-8-12-16-22-19(23)17-13-9-10-14-18(17)20(22)24/h10-11,14-15,20,25H,1-9,12-13,16-19H2;9-10,13-14H,1-8,11-12,15-16H2
• InChIKey: CWKYVWMTJOFGCM-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.92
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione?

The IUPAC name of 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione (CID 67622931) is 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione.

What is the SMILES notation for 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione?

The canonical SMILES for 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCCCCCBr.O=C1c2ccccc2C(=O)N1CCCCCCCCCCCCC1CNCCO1.

What is the InChIKey of 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione?

The InChIKey is CWKYVWMTJOFGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3.C20H28BrNO2/c27-23-21-14-10-11-15-22(21)24(28)26(23)17-12-8-6-4-2-1-3-5-7-9-13-20-19-25-16-18-29-20;21-15-11-7-5-3-1-2-4-6-8-12-16-22-19(23)17-13-9-10-14-18(17)20(22)24/h10-11,14-15,20,25H,1-9,12-13,16-19H2;9-10,13-14H,1-8,11-12,15-16H2.

What are the key properties of 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione?

2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione has a molecular weight of 794.92 g/mol, XLogP of 10.14, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione is sourced from PubChem (CID 67622931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).