2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

C24H51NO7P+ — CID 156589021

About 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156589021) has the molecular formula C24H51NO7P+ and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156589021
• Molecular Formula: C24H51NO7P+
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.40
• IUPAC Name: 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1/i1D3,5D2,6D2,7D2
• InChIKey: ASWBNKHCZGQVJV-AFDOSBPESA-O
• XLogP: 5.21
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	5.21
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156589021) is 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ASWBNKHCZGQVJV-AFDOSBPESA-O. The full InChI is InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1/i1D3,5D2,6D2,7D2.

What are the key properties of 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 505.70 g/mol, XLogP of 5.21, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156589021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).