2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H91NO8P+ — CID 134778660

About 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134778660) has the molecular formula C47H91NO8P+ and a molecular weight of 829.22 g/mol. Its IUPAC name is 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134778660
• Molecular Formula: C47H91NO8P+
• Molecular Weight: 829.22 g/mol
• Exact Mass: 828.65
• IUPAC Name: 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h13,15,19,21,45H,6-12,14,16-18,20,22-44H2,1-5H3/p+1/b15-13+,21-19+/t45-/m0/s1
• InChIKey: XJETVGYWUXKOKV-UGCCAXOISA-O
• XLogP: 13.53
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.22
LogP ≤ 5	13.53
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-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134778660) is 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XJETVGYWUXKOKV-UGCCAXOISA-O. The full InChI is InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h13,15,19,21,45H,6-12,14,16-18,20,22-44H2,1-5H3/p+1/b15-13+,21-19+/t45-/m0/s1.

What are the key properties of 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 829.22 g/mol, XLogP of 13.53, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-docosanoyloxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134778660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).