[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H81N2O6P — CID 138267329

About [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138267329) has the molecular formula C43H81N2O6P and a molecular weight of 753.10 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138267329
• Molecular Formula: C43H81N2O6P
• Molecular Weight: 753.10 g/mol
• Exact Mass: 752.58
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h15,17,20-21,26,28,34,36,41-42,46H,6-14,16,18-19,22-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b17-15+,21-20-,28-26+,36-34+
• InChIKey: TVMABSGLCSWFTL-PEESVRNHSA-N
• XLogP: 10.67
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.10
LogP ≤ 5	10.67
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 [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138267329) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is TVMABSGLCSWFTL-PEESVRNHSA-N. The full InChI is InChI=1S/C43H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h15,17,20-21,26,28,34,36,41-42,46H,6-14,16,18-19,22-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b17-15+,21-20-,28-26+,36-34+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 753.10 g/mol, XLogP of 10.67, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138267329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).