2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate

C25H50BrNO7P- — CID 131713133

About 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate

2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate (PubChem CID 131713133) has the molecular formula C25H50BrNO7P- and a molecular weight of 587.55 g/mol. Its IUPAC name is 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate.

Molecular Properties

• Compound Name: 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
• PubChem CID: 131713133
• Molecular Formula: C25H50BrNO7P-
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.25
• IUPAC Name: 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCCBr)OC
• InChI: InChI=1S/C25H51BrNO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-25(28)32-22-24(31-2)23-34-35(29,30)33-21-19-26/h24H,3-23H2,1-2H3,(H,27,28)(H,29,30)/p-1
• InChIKey: JITGUKMVUVBSRU-UHFFFAOYSA-M
• XLogP: 6.89
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate?

The IUPAC name of 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate (CID 131713133) is 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate.

What is the SMILES notation for 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate?

The canonical SMILES for 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCCBr)OC.

What is the InChIKey of 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate?

The InChIKey is JITGUKMVUVBSRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51BrNO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-25(28)32-22-24(31-2)23-34-35(29,30)33-21-19-26/h24H,3-23H2,1-2H3,(H,27,28)(H,29,30)/p-1.

What are the key properties of 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate?

2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate has a molecular weight of 587.55 g/mol, XLogP of 6.89, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate is sourced from PubChem (CID 131713133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).