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

C37H69N2O6P — CID 138254790

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

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138254790) has the molecular formula C37H69N2O6P and a molecular weight of 668.94 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138254790
• Molecular Formula: C37H69N2O6P
• Molecular Weight: 668.94 g/mol
• Exact Mass: 668.49
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCC
• InChI: InChI=1S/C37H69N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-17-15-13-11-9-7-2/h13,15-16,18,21-22,28,30,35-36,40H,6-12,14,17,19-20,23-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b15-13-,18-16+,22-21+,30-28+
• InChIKey: RPLREFNLRPTYHY-PATRWOACSA-N
• XLogP: 8.33
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.94
LogP ≤ 5	8.33
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)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138254790) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCC.

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

The InChIKey is RPLREFNLRPTYHY-PATRWOACSA-N. The full InChI is InChI=1S/C37H69N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-17-15-13-11-9-7-2/h13,15-16,18,21-22,28,30,35-36,40H,6-12,14,17,19-20,23-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b15-13-,18-16+,22-21+,30-28+.

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

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 668.94 g/mol, XLogP of 8.33, 31 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)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138254790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).