2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C43H81NO8P+ — CID 138204990

About 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138204990) has the molecular formula C43H81NO8P+ and a molecular weight of 771.09 g/mol. Its IUPAC name is 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138204990
• Molecular Formula: C43H81NO8P+
• Molecular Weight: 771.09 g/mol
• Exact Mass: 770.57
• IUPAC Name: 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16-19,21-22,41H,6-15,20,23-40H2,1-5H3/p+1/b18-16-,19-17-,22-21-
• InChIKey: LQYVGRQQHGYJDE-DQDFNJQNSA-O
• XLogP: 11.74
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.09
LogP ≤ 5	11.74
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-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138204990) is 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LQYVGRQQHGYJDE-DQDFNJQNSA-O. The full InChI is InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16-19,21-22,41H,6-15,20,23-40H2,1-5H3/p+1/b18-16-,19-17-,22-21-.

What are the key properties of 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 771.09 g/mol, XLogP of 11.74, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138204990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).