2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C38H78N2O7P+ — CID 70679248

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 70679248) has the molecular formula C38H78N2O7P+ and a molecular weight of 706.02 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 70679248
• Molecular Formula: C38H78N2O7P+
• Molecular Weight: 706.02 g/mol
• Exact Mass: 705.55
• IUPAC Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
• InChI: InChI=1S/C38H77N2O7P/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-37(42)38(43)39-35(33-47-48(44,45)46-32-31-40(4,5)6)36(41)29-26-23-20-18-15-16-19-22-25-28-34(2)3/h26,29,34-37,41-42H,7-25,27-28,30-33H2,1-6H3,(H-,39,43,44,45)/p+1/b29-26+/t35-,36+,37?/m0/s1
• InChIKey: YLMSHWFIQYRUBW-MBYSPJHZSA-O
• XLogP: 8.85
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.02
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
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 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 70679248) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C.

What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YLMSHWFIQYRUBW-MBYSPJHZSA-O. The full InChI is InChI=1S/C38H77N2O7P/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-37(42)38(43)39-35(33-47-48(44,45)46-32-31-40(4,5)6)36(41)29-26-23-20-18-15-16-19-22-25-28-34(2)3/h26,29,34-37,41-42H,7-25,27-28,30-33H2,1-6H3,(H-,39,43,44,45)/p+1/b29-26+/t35-,36+,37?/m0/s1.

What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 706.02 g/mol, XLogP of 8.85, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 70679248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).