2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H77NO8P+ — CID 134717379

About 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134717379) has the molecular formula C41H77NO8P+ and a molecular weight of 743.04 g/mol. Its IUPAC name is 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134717379
• Molecular Formula: C41H77NO8P+
• Molecular Weight: 743.04 g/mol
• Exact Mass: 742.54
• IUPAC Name: 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C41H76NO8P/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/h21-24,28,30,39H,6-20,25-27,29,31-38H2,1-5H3/p+1/b23-22+,24-21+,30-28+
• InChIKey: AAAFQTSWESPNTP-NTCMNWOCSA-O
• XLogP: 10.96
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.04
LogP ≤ 5	10.96
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-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134717379) is 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is AAAFQTSWESPNTP-NTCMNWOCSA-O. The full InChI is InChI=1S/C41H76NO8P/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/h21-24,28,30,39H,6-20,25-27,29,31-38H2,1-5H3/p+1/b23-22+,24-21+,30-28+.

What are the key properties of 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 743.04 g/mol, XLogP of 10.96, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(E)-heptadec-7-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134717379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).