[(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H121N2O6P — CID 138152216

About [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138152216) has the molecular formula C62H121N2O6P and a molecular weight of 1021.63 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138152216
• Molecular Formula: C62H121N2O6P
• Molecular Weight: 1021.63 g/mol
• Exact Mass: 1020.90
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h37,39,45,47,53,55,60-61,65H,6-36,38,40-44,46,48-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b39-37+,47-45+,55-53+
• InChIKey: FIQKTLBOVVOQMH-LJWLBBBTSA-N
• XLogP: 18.30
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.63
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	2
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 [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138152216) is [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FIQKTLBOVVOQMH-LJWLBBBTSA-N. The full InChI is InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h37,39,45,47,53,55,60-61,65H,6-36,38,40-44,46,48-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b39-37+,47-45+,55-53+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1021.63 g/mol, XLogP of 18.30, 57 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-3-hydroxy-2-(nonacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138152216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).