[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H61N2O6P — CID 138134079

About [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138134079) has the molecular formula C33H61N2O6P and a molecular weight of 612.83 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138134079
• Molecular Formula: C33H61N2O6P
• Molecular Weight: 612.83 g/mol
• Exact Mass: 612.43
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C33H61N2O6P/c1-6-8-10-12-14-16-17-19-21-23-25-27-33(37)34-31(30-41-42(38,39)40-29-28-35(3,4)5)32(36)26-24-22-20-18-15-13-11-9-7-2/h7,9,12,14-15,18,24,26,31-32,36H,6,8,10-11,13,16-17,19-23,25,27-30H2,1-5H3,(H-,34,37,38,39)/b9-7+,14-12-,18-15+,26-24+
• InChIKey: CEOXRHDSTKCRGQ-AXJPNFDKSA-N
• XLogP: 6.77
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.83
LogP ≤ 5	6.77
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)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138134079) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is C/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is CEOXRHDSTKCRGQ-AXJPNFDKSA-N. The full InChI is InChI=1S/C33H61N2O6P/c1-6-8-10-12-14-16-17-19-21-23-25-27-33(37)34-31(30-41-42(38,39)40-29-28-35(3,4)5)32(36)26-24-22-20-18-15-13-11-9-7-2/h7,9,12,14-15,18,24,26,31-32,36H,6,8,10-11,13,16-17,19-23,25,27-30H2,1-5H3,(H-,34,37,38,39)/b9-7+,14-12-,18-15+,26-24+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 612.83 g/mol, XLogP of 6.77, 27 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)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138134079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).