[(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H81N2O7P — CID 156998649

About [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998649) has the molecular formula C42H81N2O7P and a molecular weight of 757.09 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998649
• Molecular Formula: C42H81N2O7P
• Molecular Weight: 757.09 g/mol
• Exact Mass: 756.58
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H81N2O7P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-41(46)40(38-51-52(48,49)50-37-36-44(3,4)5)43-42(47)35-31-27-23-25-29-33-39(45)32-28-24-21-13-11-9-7-2/h9,11,21,24,28,32,39-41,45-46H,6-8,10,12-20,22-23,25-27,29-31,33-38H2,1-5H3,(H-,43,47,48,49)/b11-9+,24-21+,32-28+/t39?,40-,41+/m0/s1
• InChIKey: SSGILDQKHSCQFQ-YINOAEMASA-N
• XLogP: 9.47
• TPSA: 128.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.09
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'polyene', '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-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998649) is [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=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-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SSGILDQKHSCQFQ-YINOAEMASA-N. The full InChI is InChI=1S/C42H81N2O7P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-41(46)40(38-51-52(48,49)50-37-36-44(3,4)5)43-42(47)35-31-27-23-25-29-33-39(45)32-28-24-21-13-11-9-7-2/h9,11,21,24,28,32,39-41,45-46H,6-8,10,12-20,22-23,25-27,29-31,33-38H2,1-5H3,(H-,43,47,48,49)/b11-9+,24-21+,32-28+/t39?,40-,41+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 757.09 g/mol, XLogP of 9.47, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-[[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).