2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C29H51NO8P+ — CID 138191228

About 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138191228) has the molecular formula C29H51NO8P+ and a molecular weight of 572.70 g/mol. Its IUPAC name is 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138191228
• Molecular Formula: C29H51NO8P+
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C29H50NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-29(32)38-27(25-35-28(31)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h8,10,12-13,15-16,18-19,27H,6-7,9,11,14,17,20-26H2,1-5H3/p+1/b10-8-,13-12-,16-15-,19-18-
• InChIKey: JZUVIGQLRPARPS-JAWPMMNVSA-O
• XLogP: 6.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138191228) is 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JZUVIGQLRPARPS-JAWPMMNVSA-O. The full InChI is InChI=1S/C29H50NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-29(32)38-27(25-35-28(31)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h8,10,12-13,15-16,18-19,27H,6-7,9,11,14,17,20-26H2,1-5H3/p+1/b10-8-,13-12-,16-15-,19-18-.

What are the key properties of 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 572.70 g/mol, XLogP of 6.06, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138191228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).