2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H85NO7P+ — CID 165204880

About 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165204880) has the molecular formula C48H85NO7P+ and a molecular weight of 819.18 g/mol. Its IUPAC name is 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165204880
• Molecular Formula: C48H85NO7P+
• Molecular Weight: 819.18 g/mol
• Exact Mass: 818.61
• IUPAC Name: 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,30,34,36,47H,6-8,10,12-14,16,19,22,25,28-29,31-33,35,37-46H2,1-5H3/p+1/b11-9-,17-15-,20-18-,24-23-,27-26-,30-21-,36-34-
• InChIKey: DSDSNOILIRTZEK-FXKXQSBUSA-O
• XLogP: 13.27
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.18
LogP ≤ 5	13.27
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-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165204880) is 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DSDSNOILIRTZEK-FXKXQSBUSA-O. The full InChI is InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,30,34,36,47H,6-8,10,12-14,16,19,22,25,28-29,31-33,35,37-46H2,1-5H3/p+1/b11-9-,17-15-,20-18-,24-23-,27-26-,30-21-,36-34-.

What are the key properties of 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 819.18 g/mol, XLogP of 13.27, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165204880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).