1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate

C26H52NO7P — CID 172801264

About 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate (PubChem CID 172801264) has the molecular formula C26H52NO7P and a molecular weight of 521.68 g/mol. Its IUPAC name is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate.

Molecular Properties

• Compound Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate
• PubChem CID: 172801264
• Molecular Formula: C26H52NO7P
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.35
• IUPAC Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate
• SMILES: CCCC/C=C\CCCC/C=C\CCCCOC[C@@H](O)COP(=O)([O-])C(C)[N+](C)(C)CCC(O)O
• InChI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-22-25(28)23-34-35(31,32)24(2)27(3,4)20-19-26(29)30/h8-9,14-15,24-26,28-30H,5-7,10-13,16-23H2,1-4H3/b9-8-,15-14-/t24?,25-/m1/s1
• InChIKey: QWYQKQOGSSDORW-HYZZDWQVSA-N
• XLogP: 4.09
• TPSA: 119.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate?

The IUPAC name of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate (CID 172801264) is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate.

What is the SMILES notation for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate?

The canonical SMILES for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate is CCCC/C=C\CCCC/C=C\CCCCOC[C@@H](O)COP(=O)([O-])C(C)[N+](C)(C)CCC(O)O.

What is the InChIKey of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate?

The InChIKey is QWYQKQOGSSDORW-HYZZDWQVSA-N. The full InChI is InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-22-25(28)23-34-35(31,32)24(2)27(3,4)20-19-26(29)30/h8-9,14-15,24-26,28-30H,5-7,10-13,16-23H2,1-4H3/b9-8-,15-14-/t24?,25-/m1/s1.

What are the key properties of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate?

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate has a molecular weight of 521.68 g/mol, XLogP of 4.09, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]phosphinate is sourced from PubChem (CID 172801264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).