[(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate

C36H72NO5P — CID 172805841

About [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate

[(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate (PubChem CID 172805841) has the molecular formula C36H72NO5P and a molecular weight of 629.95 g/mol. Its IUPAC name is [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate.

Molecular Properties

• Compound Name: [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
• PubChem CID: 172805841
• Molecular Formula: C36H72NO5P
• Molecular Weight: 629.95 g/mol
• Exact Mass: 629.51
• IUPAC Name: [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
• SMILES: CCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])C(CCC)[N+](C)(C)C)OC
• InChI: InChI=1S/C36H72NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-41-33-35(40-6)34-42-43(38,39)36(31-8-2)37(3,4)5/h13-14,25-26,35-36H,7-12,15-24,27-34H2,1-6H3/b14-13-,26-25-/t35-,36?/m1/s1
• InChIKey: RMOVQGMFEFTLFT-XGQWLEMISA-N
• XLogP: 9.96
• TPSA: 67.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.95
LogP ≤ 5	9.96
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)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

The IUPAC name of [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate (CID 172805841) is [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate.

What is the SMILES notation for [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

The canonical SMILES for [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate is CCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])C(CCC)[N+](C)(C)C)OC.

What is the InChIKey of [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

The InChIKey is RMOVQGMFEFTLFT-XGQWLEMISA-N. The full InChI is InChI=1S/C36H72NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-41-33-35(40-6)34-42-43(38,39)36(31-8-2)37(3,4)5/h13-14,25-26,35-36H,7-12,15-24,27-34H2,1-6H3/b14-13-,26-25-/t35-,36?/m1/s1.

What are the key properties of [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

[(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate has a molecular weight of 629.95 g/mol, XLogP of 9.96, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate is sourced from PubChem (CID 172805841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).