2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H71NO8P+ — CID 134778281

About 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134778281) has the molecular formula C42H71NO8P+ and a molecular weight of 749.00 g/mol. Its IUPAC name is 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134778281
• Molecular Formula: C42H71NO8P+
• Molecular Weight: 749.00 g/mol
• Exact Mass: 748.49
• IUPAC Name: 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C=C/CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C42H70NO8P/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/h9,11,13-20,22,25,27,29,40H,6-8,10,12,21,23-24,26,28,30-39H2,1-5H3/p+1/b11-9+,15-13+,16-14+,19-17+,20-18+,25-22+,29-27+
• InChIKey: XFHVOLLBVNPXPS-ISKHUUIPSA-O
• XLogP: 10.46
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.00
LogP ≤ 5	10.46
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134778281) is 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C=C/CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XFHVOLLBVNPXPS-ISKHUUIPSA-O. The full InChI is InChI=1S/C42H70NO8P/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/h9,11,13-20,22,25,27,29,40H,6-8,10,12,21,23-24,26,28,30-39H2,1-5H3/p+1/b11-9+,15-13+,16-14+,19-17+,20-18+,25-22+,29-27+.

What are the key properties of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 749.00 g/mol, XLogP of 10.46, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134778281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).