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

C36H71NO7P+ — CID 138279905

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

2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138279905) has the molecular formula C36H71NO7P+ and a molecular weight of 660.94 g/mol. Its IUPAC name is 2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138279905
• Molecular Formula: C36H71NO7P+
• Molecular Weight: 660.94 g/mol
• Exact Mass: 660.50
• IUPAC Name: 2-[[2-dodecanoyloxy-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)CCCCCCCCCCC
• InChI: InChI=1S/C36H70NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-21-15-13-11-9-7-2/h10,12,16-17,35H,6-9,11,13-15,18-34H2,1-5H3/p+1/b12-10-,17-16-
• InChIKey: VIOAZZNEOSKPBG-IFVCHSSZSA-O
• XLogP: 9.71
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.94
LogP ≤ 5	9.71
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-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138279905) is 2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[2-dodecanoyloxy-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)CCCCCCCCCCC.

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

The InChIKey is VIOAZZNEOSKPBG-IFVCHSSZSA-O. The full InChI is InChI=1S/C36H70NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-21-15-13-11-9-7-2/h10,12,16-17,35H,6-9,11,13-15,18-34H2,1-5H3/p+1/b12-10-,17-16-.

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

2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 660.94 g/mol, XLogP of 9.71, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138279905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).