2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C36H72N2O6P+ — CID 138217421

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138217421) has the molecular formula C36H72N2O6P+ and a molecular weight of 659.95 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138217421
• Molecular Formula: C36H72N2O6P+
• Molecular Weight: 659.95 g/mol
• Exact Mass: 659.51
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C36H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)37-34(33-44-45(41,42)43-32-31-38(3,4)5)35(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,27,29,34-35,39H,6-13,15,17-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/p+1/b16-14-,29-27+
• InChIKey: NDJKSAVOVUVWHF-WGSUTADTSA-O
• XLogP: 9.02
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.95
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138217421) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NDJKSAVOVUVWHF-WGSUTADTSA-O. The full InChI is InChI=1S/C36H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)37-34(33-44-45(41,42)43-32-31-38(3,4)5)35(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,27,29,34-35,39H,6-13,15,17-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/p+1/b16-14-,29-27+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 659.95 g/mol, XLogP of 9.02, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138217421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).