2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H89NO8P+ — CID 134763739

About 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134763739) has the molecular formula C47H89NO8P+ and a molecular weight of 827.20 g/mol. Its IUPAC name is 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134763739
• Molecular Formula: C47H89NO8P+
• Molecular Weight: 827.20 g/mol
• Exact Mass: 826.63
• IUPAC Name: 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,25,45H,6-8,10,12-14,16,18-20,22-24,26-44H2,1-5H3/p+1/b11-9+,17-15+,25-21+/t45-/m1/s1
• InChIKey: RHGOZYDHDUJFLI-NOZKIFORSA-O
• XLogP: 13.30
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.20
LogP ≤ 5	13.30
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-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134763739) is 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is RHGOZYDHDUJFLI-NOZKIFORSA-O. The full InChI is InChI=1S/C47H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,25,45H,6-8,10,12-14,16,18-20,22-24,26-44H2,1-5H3/p+1/b11-9+,17-15+,25-21+/t45-/m1/s1.

What are the key properties of 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 827.20 g/mol, XLogP of 13.30, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-henicosanoyloxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134763739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).