[(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C63H121N2O6P — CID 138266062

About [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138266062) has the molecular formula C63H121N2O6P and a molecular weight of 1033.64 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138266062
• Molecular Formula: C63H121N2O6P
• Molecular Weight: 1033.64 g/mol
• Exact Mass: 1032.90
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,38,40,46,48,54,56,61-62,66H,6-31,34-37,39,41-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/b33-32-,40-38+,48-46+,56-54+
• InChIKey: SXVQTHMSDAXLOS-DMGADFTQSA-N
• XLogP: 18.47
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.64
LogP ≤ 5	18.47
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-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138266062) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SXVQTHMSDAXLOS-DMGADFTQSA-N. The full InChI is InChI=1S/C63H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,38,40,46,48,54,56,61-62,66H,6-31,34-37,39,41-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/b33-32-,40-38+,48-46+,56-54+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1033.64 g/mol, XLogP of 18.47, 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-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138266062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).