1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium

C31H65NO5P+ — CID 152749967

About 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium

1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium (PubChem CID 152749967) has the molecular formula C31H65NO5P+ and a molecular weight of 562.84 g/mol. Its IUPAC name is 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium
• PubChem CID: 152749967
• Molecular Formula: C31H65NO5P+
• Molecular Weight: 562.84 g/mol
• Exact Mass: 562.46
• IUPAC Name: 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium
• SMILES: CCCCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)(O)C(CCC)[N+](C)(C)C)OC
• InChI: InChI=1S/C31H64NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-36-28-30(35-6)29-37-38(33,34)31(26-8-2)32(3,4)5/h14-15,30-31H,7-13,16-29H2,1-6H3/p+1/b15-14-/t30-,31?/m1/s1
• InChIKey: QNXFNRZYOPOLHL-UQZPAJMNSA-O
• XLogP: 8.87
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.84
LogP ≤ 5	8.87
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)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium?

The IUPAC name of 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium (CID 152749967) is 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium.

What is the SMILES notation for 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium?

The canonical SMILES for 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium is CCCCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)(O)C(CCC)[N+](C)(C)C)OC.

What is the InChIKey of 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium?

The InChIKey is QNXFNRZYOPOLHL-UQZPAJMNSA-O. The full InChI is InChI=1S/C31H64NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-36-28-30(35-6)29-37-38(33,34)31(26-8-2)32(3,4)5/h14-15,30-31H,7-13,16-29H2,1-6H3/p+1/b15-14-/t30-,31?/m1/s1.

What are the key properties of 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium?

1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium has a molecular weight of 562.84 g/mol, XLogP of 8.87, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[hydroxy-[(2R)-3-[(Z)-icos-12-enoxy]-2-methoxypropoxy]phosphoryl]butyl-trimethylazanium is sourced from PubChem (CID 152749967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).