2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate

C26H53ClNO7P — CID 88685812

About 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate

2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate (PubChem CID 88685812) has the molecular formula C26H53ClNO7P and a molecular weight of 558.14 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
• PubChem CID: 88685812
• Molecular Formula: C26H53ClNO7P
• Molecular Weight: 558.14 g/mol
• Exact Mass: 557.32
• IUPAC Name: 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCNC(=O)CCl)OC
• InChI: InChI=1S/C26H53ClNO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-33-23-25(32-2)24-35-36(30,31)34-21-19-28-26(29)22-27/h25H,3-24H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: OBZJGUAMUDRXRP-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.14
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?

The IUPAC name of 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate (CID 88685812) is 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate.

What is the SMILES notation for 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?

The canonical SMILES for 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCNC(=O)CCl)OC.

What is the InChIKey of 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?

The InChIKey is OBZJGUAMUDRXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53ClNO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-33-23-25(32-2)24-35-36(30,31)34-21-19-28-26(29)22-27/h25H,3-24H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?

2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate has a molecular weight of 558.14 g/mol, XLogP of 6.77, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate is sourced from PubChem (CID 88685812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).