2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H79NO8P+ — CID 134719893

About 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134719893) has the molecular formula C42H79NO8P+ and a molecular weight of 757.07 g/mol. Its IUPAC name is 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134719893
• Molecular Formula: C42H79NO8P+
• Molecular Weight: 757.07 g/mol
• Exact Mass: 756.55
• IUPAC Name: 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h16,18,22,25,29,31,40H,6-15,17,19-21,23-24,26-28,30,32-39H2,1-5H3/p+1/b18-16+,25-22+,31-29+
• InChIKey: AXLNULSTHQUNKS-PGVZOMMBSA-O
• XLogP: 11.35
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.07
LogP ≤ 5	11.35
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-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134719893) is 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C/CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is AXLNULSTHQUNKS-PGVZOMMBSA-O. The full InChI is InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h16,18,22,25,29,31,40H,6-15,17,19-21,23-24,26-28,30,32-39H2,1-5H3/p+1/b18-16+,25-22+,31-29+.

What are the key properties of 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 757.07 g/mol, XLogP of 11.35, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134719893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).