2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H91NO9P+ — CID 156993393

About 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993393) has the molecular formula C48H91NO9P+ and a molecular weight of 857.23 g/mol. Its IUPAC name is 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993393
• Molecular Formula: C48H91NO9P+
• Molecular Weight: 857.23 g/mol
• Exact Mass: 856.64
• IUPAC Name: 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H90NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-36-40-48(52)58-46(44-57-59(53,54)56-42-41-49(3,4)5)43-55-47(51)39-35-31-28-26-23-24-27-30-34-38-45(50)37-33-9-7-2/h27,30,34,38,46H,6-26,28-29,31-33,35-37,39-44H2,1-5H3/p+1/b30-27-,38-34+/t46-/m1/s1
• InChIKey: GIIAELRTXUBWFZ-URJDITNXSA-O
• XLogP: 13.10
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.23
LogP ≤ 5	13.10
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': 'Michael_acceptor_1', '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-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993393) is 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GIIAELRTXUBWFZ-URJDITNXSA-O. The full InChI is InChI=1S/C48H90NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-36-40-48(52)58-46(44-57-59(53,54)56-42-41-49(3,4)5)43-55-47(51)39-35-31-28-26-23-24-27-30-34-38-45(50)37-33-9-7-2/h27,30,34,38,46H,6-26,28-29,31-33,35-37,39-44H2,1-5H3/p+1/b30-27-,38-34+/t46-/m1/s1.

What are the key properties of 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 857.23 g/mol, XLogP of 13.10, 44 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).