2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C34H67NO7P+ — CID 138214641

About 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138214641) has the molecular formula C34H67NO7P+ and a molecular weight of 632.88 g/mol. Its IUPAC name is 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138214641
• Molecular Formula: C34H67NO7P+
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.46
• IUPAC Name: 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C34H66NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-29-39-31-33(32-41-43(37,38)40-30-28-35(3,4)5)42-34(36)27-25-23-21-13-11-9-7-2/h10,12,15-16,33H,6-9,11,13-14,17-32H2,1-5H3/p+1/b12-10-,16-15-
• InChIKey: MULFXTQFAWCZGD-LYZHNOTLSA-O
• XLogP: 8.93
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138214641) is 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC.

What is the InChIKey of 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MULFXTQFAWCZGD-LYZHNOTLSA-O. The full InChI is InChI=1S/C34H66NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-29-39-31-33(32-41-43(37,38)40-30-28-35(3,4)5)42-34(36)27-25-23-21-13-11-9-7-2/h10,12,15-16,33H,6-9,11,13-14,17-32H2,1-5H3/p+1/b12-10-,16-15-.

What are the key properties of 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 632.88 g/mol, XLogP of 8.93, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138214641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).