2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C33H69NO6P+ — CID 87062488

About 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87062488) has the molecular formula C33H69NO6P+ and a molecular weight of 606.89 g/mol. Its IUPAC name is 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 87062488
• Molecular Formula: C33H69NO6P+
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.49
• IUPAC Name: 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C33H68NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-37-30-32(40-33(2,3)4)31-39-41(35,36)38-29-27-34(5,6)7/h17-18,32H,8-16,19-31H2,1-7H3/p+1/b18-17-/t32-/m1/s1
• InChIKey: HEPKBWAMKLXOCH-JEDOJCDQSA-O
• XLogP: 9.23
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87062488) is 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HEPKBWAMKLXOCH-JEDOJCDQSA-O. The full InChI is InChI=1S/C33H68NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-37-30-32(40-33(2,3)4)31-39-41(35,36)38-29-27-34(5,6)7/h17-18,32H,8-16,19-31H2,1-7H3/p+1/b18-17-/t32-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 606.89 g/mol, XLogP of 9.23, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87062488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).