[(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

C26H52NO5P — CID 172782431

About [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

[(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (PubChem CID 172782431) has the molecular formula C26H52NO5P and a molecular weight of 489.68 g/mol. Its IUPAC name is [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

Molecular Properties

• Compound Name: [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
• PubChem CID: 172782431
• Molecular Formula: C26H52NO5P
• Molecular Weight: 489.68 g/mol
• Exact Mass: 489.36
• IUPAC Name: [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
• SMILES: CCC/C=C\CCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC
• InChI: InChI=1S/C26H52NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-25(30-6)24-32-33(28,29)26(8-2)27(3,4)5/h10-11,16-17,25-26H,7-9,12-15,18-24H2,1-6H3/b11-10-,17-16-/t25-,26?/m1/s1
• InChIKey: OKZVULJQJOLJCC-AYVSLPFBSA-N
• XLogP: 6.06
• TPSA: 67.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The IUPAC name of [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (CID 172782431) is [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

What is the SMILES notation for [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The canonical SMILES for [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is CCC/C=C\CCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC.

What is the InChIKey of [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The InChIKey is OKZVULJQJOLJCC-AYVSLPFBSA-N. The full InChI is InChI=1S/C26H52NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-25(30-6)24-32-33(28,29)26(8-2)27(3,4)5/h10-11,16-17,25-26H,7-9,12-15,18-24H2,1-6H3/b11-10-,17-16-/t25-,26?/m1/s1.

What are the key properties of [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

[(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate has a molecular weight of 489.68 g/mol, XLogP of 6.06, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is sourced from PubChem (CID 172782431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).