[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H91N2O6P — CID 138280684

About [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138280684) has the molecular formula C46H91N2O6P and a molecular weight of 799.22 g/mol. Its IUPAC name is [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138280684
• Molecular Formula: C46H91N2O6P
• Molecular Weight: 799.22 g/mol
• Exact Mass: 798.66
• IUPAC Name: [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-48(3,4)5)47-46(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h15,17,19,21,44-45,49H,6-14,16,18,20,22-43H2,1-5H3,(H-,47,50,51,52)/b17-15-,21-19-
• InChIKey: VKZSTOWNOCBIDM-LULCYLHXSA-N
• XLogP: 12.29
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.22
LogP ≤ 5	12.29
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': '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 [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138280684) is [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VKZSTOWNOCBIDM-LULCYLHXSA-N. The full InChI is InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-48(3,4)5)47-46(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h15,17,19,21,44-45,49H,6-14,16,18,20,22-43H2,1-5H3,(H-,47,50,51,52)/b17-15-,21-19-.

What are the key properties of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 799.22 g/mol, XLogP of 12.29, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138280684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).