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

C48H91N2O6P — CID 134736652

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

[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134736652) has the molecular formula C48H91N2O6P and a molecular weight of 823.24 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134736652
• Molecular Formula: C48H91N2O6P
• Molecular Weight: 823.24 g/mol
• Exact Mass: 822.66
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 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)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h22-23,25-26,28,30,34,36,46-47,51H,6-21,24,27,29,31-33,35,37-45H2,1-5H3,(H-,49,52,53,54)/b23-22+,26-25+,30-28+,36-34+/t46-,47+/m0/s1
• InChIKey: HUQQUODNMMKEML-OORRQTJWSA-N
• XLogP: 12.62
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.24
LogP ≤ 5	12.62
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]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134736652) is [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 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]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 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)CCCCCCCCCCCCCCCC.

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

The InChIKey is HUQQUODNMMKEML-OORRQTJWSA-N. The full InChI is InChI=1S/C48H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h22-23,25-26,28,30,34,36,46-47,51H,6-21,24,27,29,31-33,35,37-45H2,1-5H3,(H-,49,52,53,54)/b23-22+,26-25+,30-28+,36-34+/t46-,47+/m0/s1.

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

[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 823.24 g/mol, XLogP of 12.62, 42 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]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134736652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).