2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C51H95NO8P+ — CID 138168029

About 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138168029) has the molecular formula C51H95NO8P+ and a molecular weight of 881.29 g/mol. Its IUPAC name is 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138168029
• Molecular Formula: C51H95NO8P+
• Molecular Weight: 881.29 g/mol
• Exact Mass: 880.68
• IUPAC Name: 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C51H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3,4)5)47-57-50(53)43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h13,15,18-21,23-24,49H,6-12,14,16-17,22,25-48H2,1-5H3/p+1/b15-13-,20-18-,21-19-,24-23-
• InChIKey: HFZZJVFSIHWXQF-XWMVJPISSA-O
• XLogP: 14.64
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.29
LogP ≤ 5	14.64
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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138168029) is 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HFZZJVFSIHWXQF-XWMVJPISSA-O. The full InChI is InChI=1S/C51H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3,4)5)47-57-50(53)43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h13,15,18-21,23-24,49H,6-12,14,16-17,22,25-48H2,1-5H3/p+1/b15-13-,20-18-,21-19-,24-23-.

What are the key properties of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 881.29 g/mol, XLogP of 14.64, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138168029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).