2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C39H71NO8P+ — CID 134718447

About 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134718447) has the molecular formula C39H71NO8P+ and a molecular weight of 712.97 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134718447
• Molecular Formula: C39H71NO8P+
• Molecular Weight: 712.97 g/mol
• Exact Mass: 712.49
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C39H70NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-15-13-11-9-7-2/h10,12,16-17,19-20,22-23,37H,6-9,11,13-15,18,21,24-36H2,1-5H3/p+1/b12-10+,17-16+,20-19+,23-22+/t37-/m1/s1
• InChIKey: AJZLWRPVZVRVIX-UASULYNBSA-O
• XLogP: 9.96
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.97
LogP ≤ 5	9.96
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-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134718447) is 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is AJZLWRPVZVRVIX-UASULYNBSA-O. The full InChI is InChI=1S/C39H70NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-15-13-11-9-7-2/h10,12,16-17,19-20,22-23,37H,6-9,11,13-15,18,21,24-36H2,1-5H3/p+1/b12-10+,17-16+,20-19+,23-22+/t37-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 712.97 g/mol, XLogP of 9.96, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134718447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).