2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H85NO9P+ — CID 156992159

About 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156992159) has the molecular formula C46H85NO9P+ and a molecular weight of 827.16 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156992159
• Molecular Formula: C46H85NO9P+
• Molecular Weight: 827.16 g/mol
• Exact Mass: 826.60
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-46(49)55-42(41-54-57(50,51)53-39-38-47(3,4)5)40-52-45(48)36-32-28-25-23-22-24-27-31-35-44-43(56-44)34-30-9-7-2/h12-13,15-16,27,31,42-44H,6-11,14,17-26,28-30,32-41H2,1-5H3/p+1/b13-12-,16-15-,31-27-/t42-,43?,44?/m1/s1
• InChIKey: WDDJXUDSJNOSDO-ZVMJZYKISA-O
• XLogP: 11.90
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.16
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156992159) is 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WDDJXUDSJNOSDO-ZVMJZYKISA-O. The full InChI is InChI=1S/C46H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-46(49)55-42(41-54-57(50,51)53-39-38-47(3,4)5)40-52-45(48)36-32-28-25-23-22-24-27-31-35-44-43(56-44)34-30-9-7-2/h12-13,15-16,27,31,42-44H,6-11,14,17-26,28-30,32-41H2,1-5H3/p+1/b13-12-,16-15-,31-27-/t42-,43?,44?/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 827.16 g/mol, XLogP of 11.90, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156992159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).