[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H70NO7P — CID 165331910

About [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165331910) has the molecular formula C35H70NO7P and a molecular weight of 647.92 g/mol. Its IUPAC name is [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165331910
• Molecular Formula: C35H70NO7P
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.49
• IUPAC Name: [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-20-15-13-11-9-7-2/h14,16,34H,6-13,15,17-33H2,1-5H3/b16-14-
• InChIKey: YWPFMJPESZWIKR-PEZBUJJGSA-N
• XLogP: 8.91
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
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-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165331910) is [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YWPFMJPESZWIKR-PEZBUJJGSA-N. The full InChI is InChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-20-15-13-11-9-7-2/h14,16,34H,6-13,15,17-33H2,1-5H3/b16-14-.

What are the key properties of [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 647.92 g/mol, XLogP of 8.91, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165331910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).