2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H80ClNO7P+ — CID 100978524

About 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 100978524) has the molecular formula C44H80ClNO7P+ and a molecular weight of 801.55 g/mol. Its IUPAC name is 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 100978524
• Molecular Formula: C44H80ClNO7P+
• Molecular Weight: 801.55 g/mol
• Exact Mass: 800.54
• IUPAC Name: 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(Cl)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H80ClNO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(48)53-42(41-52-54(45,49)51-39-38-46(3,4)5)40-50-43(47)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/q+1/b16-14-,21-20-,25-23-,31-29-/t42-,54?/m1/s1
• InChIKey: YUPWVIRPSQUHHQ-FZZKSZHISA-N
• XLogP: 13.15
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.55
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
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-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 100978524) is 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(Cl)OCC[N+](C)(C)C.

What is the InChIKey of 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YUPWVIRPSQUHHQ-FZZKSZHISA-N. The full InChI is InChI=1S/C44H80ClNO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(48)53-42(41-52-54(45,49)51-39-38-46(3,4)5)40-50-43(47)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/q+1/b16-14-,21-20-,25-23-,31-29-/t42-,54?/m1/s1.

What are the key properties of 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 801.55 g/mol, XLogP of 13.15, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[chloro-[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 100978524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).