2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H95NO8P+ — CID 134745165

About 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134745165) has the molecular formula C49H95NO8P+ and a molecular weight of 857.27 g/mol. Its IUPAC name is 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134745165
• Molecular Formula: C49H95NO8P+
• Molecular Weight: 857.27 g/mol
• Exact Mass: 856.68
• IUPAC Name: 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,47H,6-13,15,17-19,21,23-46H2,1-5H3/p+1/b16-14+,22-20+/t47-/m1/s1
• InChIKey: KUKBUVNXJCNYIH-NQBKNKIQSA-O
• XLogP: 14.31
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.27
LogP ≤ 5	14.31
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)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134745165) is 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KUKBUVNXJCNYIH-NQBKNKIQSA-O. The full InChI is InChI=1S/C49H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,47H,6-13,15,17-19,21,23-46H2,1-5H3/p+1/b16-14+,22-20+/t47-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 857.27 g/mol, XLogP of 14.31, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134745165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).