[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C60H115N2O6P — CID 138306188

About [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138306188) has the molecular formula C60H115N2O6P and a molecular weight of 991.56 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138306188
• Molecular Formula: C60H115N2O6P
• Molecular Weight: 991.56 g/mol
• Exact Mass: 990.85
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h23,28-29,37,43,45,51,53,58-59,63H,6-22,24-27,30-36,38-42,44,46-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/b29-28-,37-23+,45-43+,53-51+
• InChIKey: YMHQEFPPQCOXJB-BTUUUVAKSA-N
• XLogP: 17.30
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.56
LogP ≤ 5	17.30
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-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138306188) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YMHQEFPPQCOXJB-BTUUUVAKSA-N. The full InChI is InChI=1S/C60H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h23,28-29,37,43,45,51,53,58-59,63H,6-22,24-27,30-36,38-42,44,46-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/b29-28-,37-23+,45-43+,53-51+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 991.56 g/mol, XLogP of 17.30, 54 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)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138306188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).