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

C43H83NO8P+ — CID 134776842

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

2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134776842) has the molecular formula C43H83NO8P+ and a molecular weight of 773.11 g/mol. Its IUPAC name is 2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134776842
• Molecular Formula: C43H83NO8P+
• Molecular Weight: 773.11 g/mol
• Exact Mass: 772.59
• IUPAC Name: 2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-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)CCCCCCCCCCCC
• InChI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-27-17-15-13-11-9-7-2/h14,16,19-20,41H,6-13,15,17-18,21-40H2,1-5H3/p+1/b16-14+,20-19+/t41-/m0/s1
• InChIKey: WRJHYBNPVZBLFF-MKEPFQCYSA-O
• XLogP: 11.97
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.11
LogP ≤ 5	11.97
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-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134776842) is 2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-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)CCCCCCCCCCCC.

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

The InChIKey is WRJHYBNPVZBLFF-MKEPFQCYSA-O. The full InChI is InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-27-17-15-13-11-9-7-2/h14,16,19-20,41H,6-13,15,17-18,21-40H2,1-5H3/p+1/b16-14+,20-19+/t41-/m0/s1.

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

2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 773.11 g/mol, XLogP of 11.97, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134776842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).