hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium

C22H37NO3P+ — CID 57123775

IUPAChydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium
SMILESCCCCCCCCCCCCCC(=O)NC(C[P+](=O)O)c1ccccc1
InChIInChI=1S/C22H36NO3P/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-21(19-27(25)26)20-16-13-12-14-17-20/h12-14,16-17,21H,2-11,15,18-19H2,1H3,(H-,23,24,25,26)/p+1
InChIKeyVXJMQELNXFXFNU-UHFFFAOYSA-O
MW394.52 g/mol
LogP6.28
Rot. Bonds16

About hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium

hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium (PubChem CID 57123775) has the molecular formula C22H37NO3P+ and a molecular weight of 394.52 g/mol. Its IUPAC name is hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium.

Molecular Properties

Compound Namehydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium
PubChem CID57123775
Molecular FormulaC22H37NO3P+
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Namehydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium
SMILESCCCCCCCCCCCCCC(=O)NC(C[P+](=O)O)c1ccccc1
InChIInChI=1S/C22H36NO3P/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-21(19-27(25)26)20-16-13-12-14-17-20/h12-14,16-17,21H,2-11,15,18-19H2,1H3,(H-,23,24,25,26)/p+1
InChIKeyVXJMQELNXFXFNU-UHFFFAOYSA-O
XLogP6.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium?
The IUPAC name of hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium (CID 57123775) is hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium.
What is the SMILES notation for hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium?
The canonical SMILES for hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium is CCCCCCCCCCCCCC(=O)NC(C[P+](=O)O)c1ccccc1.
What is the InChIKey of hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium?
The InChIKey is VXJMQELNXFXFNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H36NO3P/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-21(19-27(25)26)20-16-13-12-14-17-20/h12-14,16-17,21H,2-11,15,18-19H2,1H3,(H-,23,24,25,26)/p+1.
What are the key properties of hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium?
hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium has a molecular weight of 394.52 g/mol, XLogP of 6.28, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium is sourced from PubChem (CID 57123775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).