2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C45H87NO8P+ — CID 156963593

About 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156963593) has the molecular formula C45H87NO8P+ and a molecular weight of 801.16 g/mol. Its IUPAC name is 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156963593
• Molecular Formula: C45H87NO8P+
• Molecular Weight: 801.16 g/mol
• Exact Mass: 800.62
• IUPAC Name: 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3/p+1/b17-15+,23-21+
• InChIKey: MCZUABDVGPPWPM-JEFUZMEDSA-O
• XLogP: 12.75
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.16
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156963593) is 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MCZUABDVGPPWPM-JEFUZMEDSA-O. The full InChI is InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3/p+1/b17-15+,23-21+.

What are the key properties of 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 801.16 g/mol, XLogP of 12.75, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-nonadecanoyloxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156963593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).