[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H91N2O6P — CID 53481362

About [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53481362) has the molecular formula C45H91N2O6P and a molecular weight of 787.20 g/mol. Its IUPAC name is [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 53481362
• Molecular Formula: C45H91N2O6P
• Molecular Weight: 787.20 g/mol
• Exact Mass: 786.66
• IUPAC Name: [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,43-44,48H,6-19,22-42H2,1-5H3,(H-,46,49,50,51)/b21-20-/t43-,44+/m0/s1
• InChIKey: DLCISSOZWVGBGP-KUMHYYHTSA-N
• XLogP: 12.12
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.20
LogP ≤ 5	12.12
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)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53481362) is [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DLCISSOZWVGBGP-KUMHYYHTSA-N. The full InChI is InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,43-44,48H,6-19,22-42H2,1-5H3,(H-,46,49,50,51)/b21-20-/t43-,44+/m0/s1.

What are the key properties of [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 787.20 g/mol, XLogP of 12.12, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53481362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).