2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate

C16H28NO7P — CID 23265366

IUPAC2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
SMILESC[N+](C)(C)CC(COP(=O)([O-])OCC(O)CO)OCc1ccccc1
InChIInChI=1S/C16H28NO7P/c1-17(2,3)9-16(22-11-14-7-5-4-6-8-14)13-24-25(20,21)23-12-15(19)10-18/h4-8,15-16,18-19H,9-13H2,1-3H3
InChIKeySEQFNGQBRXUKOZ-UHFFFAOYSA-N
MW377.37 g/mol
LogP0.13
Rot. Bonds12

About 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate

2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate (PubChem CID 23265366) has the molecular formula C16H28NO7P and a molecular weight of 377.37 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
PubChem CID23265366
Molecular FormulaC16H28NO7P
Molecular Weight377.37 g/mol
Exact Mass377.16
IUPAC Name2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
SMILESC[N+](C)(C)CC(COP(=O)([O-])OCC(O)CO)OCc1ccccc1
InChIInChI=1S/C16H28NO7P/c1-17(2,3)9-16(22-11-14-7-5-4-6-8-14)13-24-25(20,21)23-12-15(19)10-18/h4-8,15-16,18-19H,9-13H2,1-3H3
InChIKeySEQFNGQBRXUKOZ-UHFFFAOYSA-N
XLogP0.13
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The IUPAC name of 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate (CID 23265366) is 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The canonical SMILES for 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate is C[N+](C)(C)CC(COP(=O)([O-])OCC(O)CO)OCc1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The InChIKey is SEQFNGQBRXUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO7P/c1-17(2,3)9-16(22-11-14-7-5-4-6-8-14)13-24-25(20,21)23-12-15(19)10-18/h4-8,15-16,18-19H,9-13H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate has a molecular weight of 377.37 g/mol, XLogP of 0.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate is sourced from PubChem (CID 23265366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).