1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium

C28H59NO5P+ — CID 152749981

About 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium

1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium (PubChem CID 152749981) has the molecular formula C28H59NO5P+ and a molecular weight of 520.76 g/mol. Its IUPAC name is 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
• PubChem CID: 152749981
• Molecular Formula: C28H59NO5P+
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.41
• IUPAC Name: 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
• SMILES: CCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)(O)C(CC)[N+](C)(C)C)OC
• InChI: InChI=1S/C28H58NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-25-27(32-6)26-34-35(30,31)28(8-2)29(3,4)5/h12-13,27-28H,7-11,14-26H2,1-6H3/p+1/b13-12-/t27-,28?/m1/s1
• InChIKey: CGXWNKOXWVYAED-VVKSKDPJSA-O
• XLogP: 7.70
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

The IUPAC name of 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium (CID 152749981) is 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium.

What is the SMILES notation for 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

The canonical SMILES for 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium is CCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)(O)C(CC)[N+](C)(C)C)OC.

What is the InChIKey of 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

The InChIKey is CGXWNKOXWVYAED-VVKSKDPJSA-O. The full InChI is InChI=1S/C28H58NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-25-27(32-6)26-34-35(30,31)28(8-2)29(3,4)5/h12-13,27-28H,7-11,14-26H2,1-6H3/p+1/b13-12-/t27-,28?/m1/s1.

What are the key properties of 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium has a molecular weight of 520.76 g/mol, XLogP of 7.70, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 152749981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).