2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C49H87NO9P+ — CID 156994085

About 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156994085) has the molecular formula C49H87NO9P+ and a molecular weight of 865.21 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156994085
• Molecular Formula: C49H87NO9P+
• Molecular Weight: 865.21 g/mol
• Exact Mass: 864.61
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C49H86NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-32-36-40-48(52)56-44-47(45-58-60(54,55)57-43-42-50(3,4)5)59-49(53)41-37-33-29-31-35-39-46(51)38-34-30-27-13-11-9-7-2/h9,11,15-16,18-19,21-22,27,30,34,38,46-47,51H,6-8,10,12-14,17,20,23-26,28-29,31-33,35-37,39-45H2,1-5H3/p+1/b11-9+,16-15-,19-18-,22-21-,30-27+,38-34+/t46?,47-/m1/s1
• InChIKey: QWXVDVVLDSAPQD-BPSNQWIQSA-O
• XLogP: 12.38
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.21
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	2
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156994085) is 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QWXVDVVLDSAPQD-BPSNQWIQSA-O. The full InChI is InChI=1S/C49H86NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-32-36-40-48(52)56-44-47(45-58-60(54,55)57-43-42-50(3,4)5)59-49(53)41-37-33-29-31-35-39-46(51)38-34-30-27-13-11-9-7-2/h9,11,15-16,18-19,21-22,27,30,34,38,46-47,51H,6-8,10,12-14,17,20,23-26,28-29,31-33,35-37,39-45H2,1-5H3/p+1/b11-9+,16-15-,19-18-,22-21-,30-27+,38-34+/t46?,47-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 865.21 g/mol, XLogP of 12.38, 41 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156994085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).