2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C37H71NO7P+ — CID 138152731

About 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138152731) has the molecular formula C37H71NO7P+ and a molecular weight of 672.95 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138152731
• Molecular Formula: C37H71NO7P+
• Molecular Weight: 672.95 g/mol
• Exact Mass: 672.50
• IUPAC Name: 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC
• InChI: InChI=1S/C37H70NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32-42-34-36(45-37(39)30-28-26-13-11-9-7-2)35-44-46(40,41)43-33-31-38(3,4)5/h8,10,14-15,17-18,36H,6-7,9,11-13,16,19-35H2,1-5H3/p+1/b10-8-,15-14-,18-17-
• InChIKey: FKFNEDXHJMQINW-BLMAZVTDSA-O
• XLogP: 9.87
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.95
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138152731) is 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FKFNEDXHJMQINW-BLMAZVTDSA-O. The full InChI is InChI=1S/C37H70NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32-42-34-36(45-37(39)30-28-26-13-11-9-7-2)35-44-46(40,41)43-33-31-38(3,4)5/h8,10,14-15,17-18,36H,6-7,9,11-13,16,19-35H2,1-5H3/p+1/b10-8-,15-14-,18-17-.

What are the key properties of 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 672.95 g/mol, XLogP of 9.87, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138152731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).