[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

C34H70NO5P — CID 172823010

About [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (PubChem CID 172823010) has the molecular formula C34H70NO5P and a molecular weight of 603.91 g/mol. Its IUPAC name is [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
• PubChem CID: 172823010
• Molecular Formula: C34H70NO5P
• Molecular Weight: 603.91 g/mol
• Exact Mass: 603.50
• IUPAC Name: [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C34H70NO5P/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38-30-32(40-34(3,4)5)31-39-41(36,37)33(10-2)35(6,7)8/h19-20,32-33H,9-18,21-31H2,1-8H3/b20-19-/t32-,33?/m1/s1
• InChIKey: UMAVPVWPHPIXSH-MASMGBIFSA-N
• XLogP: 9.41
• TPSA: 67.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.91
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
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 [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The IUPAC name of [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (CID 172823010) is [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

What is the SMILES notation for [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The canonical SMILES for [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is CCCCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC(C)(C)C.

What is the InChIKey of [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The InChIKey is UMAVPVWPHPIXSH-MASMGBIFSA-N. The full InChI is InChI=1S/C34H70NO5P/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-38-30-32(40-34(3,4)5)31-39-41(36,37)33(10-2)35(6,7)8/h19-20,32-33H,9-18,21-31H2,1-8H3/b20-19-/t32-,33?/m1/s1.

What are the key properties of [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate has a molecular weight of 603.91 g/mol, XLogP of 9.41, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is sourced from PubChem (CID 172823010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).