2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H73NO8P+ — CID 134753531

About 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134753531) has the molecular formula C41H73NO8P+ and a molecular weight of 739.01 g/mol. Its IUPAC name is 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134753531
• Molecular Formula: C41H73NO8P+
• Molecular Weight: 739.01 g/mol
• Exact Mass: 738.51
• IUPAC Name: 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C41H72NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24,28,30,39H,6-7,9,11-13,15,17-19,23,25-27,29,31-38H2,1-5H3/p+1/b10-8+,16-14+,22-20+,24-21+,30-28+
• InChIKey: NSRLMOHSJHIQSN-KJAYTPSJSA-O
• XLogP: 10.51
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	10.51
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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134753531) is 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NSRLMOHSJHIQSN-KJAYTPSJSA-O. The full InChI is InChI=1S/C41H72NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24,28,30,39H,6-7,9,11-13,15,17-19,23,25-27,29,31-38H2,1-5H3/p+1/b10-8+,16-14+,22-20+,24-21+,30-28+.

What are the key properties of 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 739.01 g/mol, XLogP of 10.51, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134753531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).