[(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C33H68NO7P — CID 88653645

About [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88653645) has the molecular formula C33H68NO7P and a molecular weight of 621.88 g/mol. Its IUPAC name is [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 88653645
• Molecular Formula: C33H68NO7P
• Molecular Weight: 621.88 g/mol
• Exact Mass: 621.47
• IUPAC Name: [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCOC(C(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C)[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C33H68NO7P/c1-10-11-12-23-39-33(32(26-35)41-42(37,38)40-24-22-34(7,8)9)31(36)25-30(6)21-15-20-29(5)19-14-18-28(4)17-13-16-27(2)3/h27-30,32-33,35H,10-26H2,1-9H3/t28?,29?,30?,32-,33?/m0/s1
• InChIKey: QPKMPSKIPYASOC-FBBDUFSQSA-N
• XLogP: 7.16
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.88
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88653645) is [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCOC(C(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C)[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QPKMPSKIPYASOC-FBBDUFSQSA-N. The full InChI is InChI=1S/C33H68NO7P/c1-10-11-12-23-39-33(32(26-35)41-42(37,38)40-24-22-34(7,8)9)31(36)25-30(6)21-15-20-29(5)19-14-18-28(4)17-13-16-27(2)3/h27-30,32-33,35H,10-26H2,1-9H3/t28?,29?,30?,32-,33?/m0/s1.

What are the key properties of [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 621.88 g/mol, XLogP of 7.16, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88653645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).