2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C43H83NO8P+ — CID 134756062

About 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134756062) has the molecular formula C43H83NO8P+ and a molecular weight of 773.11 g/mol. Its IUPAC name is 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134756062
• Molecular Formula: C43H83NO8P+
• Molecular Weight: 773.11 g/mol
• Exact Mass: 772.59
• IUPAC Name: 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/p+1/b26-24-,32-30-
• InChIKey: OQJXXHSQJJIDBN-QIPJBBGZSA-O
• XLogP: 11.97
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.11
LogP ≤ 5	11.97
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-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134756062) is 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OQJXXHSQJJIDBN-QIPJBBGZSA-O. The full InChI is InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/p+1/b26-24-,32-30-.

What are the key properties of 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 773.11 g/mol, XLogP of 11.97, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134756062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).