2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H95NO7P+ — CID 138249490

About 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138249490) has the molecular formula C48H95NO7P+ and a molecular weight of 829.26 g/mol. Its IUPAC name is 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138249490
• Molecular Formula: C48H95NO7P+
• Molecular Weight: 829.26 g/mol
• Exact Mass: 828.68
• IUPAC Name: 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-19-17-15-13-11-9-7-2/h18,20,22-23,47H,6-17,19,21,24-46H2,1-5H3/p+1/b20-18-,23-22-
• InChIKey: QZDAIICJYOMIME-AKXWPXBYSA-O
• XLogP: 14.39
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.26
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138249490) is 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QZDAIICJYOMIME-AKXWPXBYSA-O. The full InChI is InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-19-17-15-13-11-9-7-2/h18,20,22-23,47H,6-17,19,21,24-46H2,1-5H3/p+1/b20-18-,23-22-.

What are the key properties of 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 829.26 g/mol, XLogP of 14.39, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138249490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).