[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H87N2O6P — CID 134747170

About [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134747170) has the molecular formula C46H87N2O6P and a molecular weight of 795.18 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134747170
• Molecular Formula: C46H87N2O6P
• Molecular Weight: 795.18 g/mol
• Exact Mass: 794.63
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C46H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h21-22,24-25,27-28,32,34,44-45,49H,6-20,23,26,29-31,33,35-43H2,1-5H3,(H-,47,50,51,52)/b22-21+,25-24+,28-27+,34-32+/t44-,45+/m0/s1
• InChIKey: LMNDVZPRQNDDQD-DGUDBLSPSA-N
• XLogP: 11.84
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.18
LogP ≤ 5	11.84
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 [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134747170) is [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LMNDVZPRQNDDQD-DGUDBLSPSA-N. The full InChI is InChI=1S/C46H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h21-22,24-25,27-28,32,34,44-45,49H,6-20,23,26,29-31,33,35-43H2,1-5H3,(H-,47,50,51,52)/b22-21+,25-24+,28-27+,34-32+/t44-,45+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 795.18 g/mol, XLogP of 11.84, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134747170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).