[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C31H64NO6P — CID 87063036

About [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87063036) has the molecular formula C31H64NO6P and a molecular weight of 577.83 g/mol. Its IUPAC name is [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 87063036
• Molecular Formula: C31H64NO6P
• Molecular Weight: 577.83 g/mol
• Exact Mass: 577.45
• IUPAC Name: [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C31H64NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35-28-30(38-31(2,3)4)29-37-39(33,34)36-27-25-32(5,6)7/h19-20,30H,8-18,21-29H2,1-7H3/b20-19-/t30-/m1/s1
• InChIKey: WRJMHEYSSQBBFD-PNZZXOEZSA-N
• XLogP: 7.82
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.83
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
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 [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87063036) is [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)(C)C.

What is the InChIKey of [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WRJMHEYSSQBBFD-PNZZXOEZSA-N. The full InChI is InChI=1S/C31H64NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35-28-30(38-31(2,3)4)29-37-39(33,34)36-27-25-32(5,6)7/h19-20,30H,8-18,21-29H2,1-7H3/b20-19-/t30-/m1/s1.

What are the key properties of [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 577.83 g/mol, XLogP of 7.82, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87063036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).