2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H97NO7P+ — CID 165289046

About 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165289046) has the molecular formula C50H97NO7P+ and a molecular weight of 855.30 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165289046
• Molecular Formula: C50H97NO7P+
• Molecular Weight: 855.30 g/mol
• Exact Mass: 854.70
• IUPAC Name: 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h18-19,21-22,24-25,49H,6-17,20,23,26-48H2,1-5H3/p+1/b19-18-,22-21-,25-24-
• InChIKey: ROGNPZQEYGPPIY-UVQSURNNSA-O
• XLogP: 14.95
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.30
LogP ≤ 5	14.95
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-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165289046) is 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ROGNPZQEYGPPIY-UVQSURNNSA-O. The full InChI is InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h18-19,21-22,24-25,49H,6-17,20,23,26-48H2,1-5H3/p+1/b19-18-,22-21-,25-24-.

What are the key properties of 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 855.30 g/mol, XLogP of 14.95, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165289046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).