3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium

C26H53NO7P+ — CID 152750011

About 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium

3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium (PubChem CID 152750011) has the molecular formula C26H53NO7P+ and a molecular weight of 522.68 g/mol. Its IUPAC name is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium
• PubChem CID: 152750011
• Molecular Formula: C26H53NO7P+
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.36
• IUPAC Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium
• 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/p+1/b9-8-,15-14-/t24?,25-/m1/s1
• InChIKey: QWYQKQOGSSDORW-HYZZDWQVSA-O
• XLogP: 4.72
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium?

The IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium (CID 152750011) is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium.

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

The canonical SMILES for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium 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 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium?

The InChIKey is QWYQKQOGSSDORW-HYZZDWQVSA-O. 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/p+1/b9-8-,15-14-/t24?,25-/m1/s1.

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

3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium has a molecular weight of 522.68 g/mol, XLogP of 4.72, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium is sourced from PubChem (CID 152750011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).