2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H77NO8P+ — CID 134749352

About 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134749352) has the molecular formula C42H77NO8P+ and a molecular weight of 755.05 g/mol. Its IUPAC name is 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134749352
• Molecular Formula: C42H77NO8P+
• Molecular Weight: 755.05 g/mol
• Exact Mass: 754.54
• IUPAC Name: 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h14,16,18-19,21-22,24-25,40H,6-13,15,17,20,23,26-39H2,1-5H3/p+1/b16-14+,19-18+,22-21+,25-24+/t40-/m0/s1
• InChIKey: MGGLQCYIGIKUIE-FJTCZWANSA-O
• XLogP: 11.13
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.05
LogP ≤ 5	11.13
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-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134749352) is 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.

What is the InChIKey of 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MGGLQCYIGIKUIE-FJTCZWANSA-O. The full InChI is InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h14,16,18-19,21-22,24-25,40H,6-13,15,17,20,23,26-39H2,1-5H3/p+1/b16-14+,19-18+,22-21+,25-24+/t40-/m0/s1.

What are the key properties of 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 755.05 g/mol, XLogP of 11.13, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134749352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).