3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid

C27H31F3N2O3P+ — CID 89462811

IUPAC3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2OP.C2HF3O2/c1-27(2)25(28)21-26-19-12-20-29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;3-2(4,5)1(6)7/h3-11,13-18,26H,12,19-21H2,1-2H3;(H,6,7)/q+1;
InChIKeyWDTIMIVFGAEUDY-UHFFFAOYSA-N
MW519.52 g/mol
LogP3.68
Rot. Bonds9

About 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid

3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid (PubChem CID 89462811) has the molecular formula C27H31F3N2O3P+ and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
PubChem CID89462811
Molecular FormulaC27H31F3N2O3P+
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC Name3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2OP.C2HF3O2/c1-27(2)25(28)21-26-19-12-20-29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;3-2(4,5)1(6)7/h3-11,13-18,26H,12,19-21H2,1-2H3;(H,6,7)/q+1;
InChIKeyWDTIMIVFGAEUDY-UHFFFAOYSA-N
XLogP3.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid (CID 89462811) is 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid is CN(C)C(=O)CNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
The InChIKey is WDTIMIVFGAEUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OP.C2HF3O2/c1-27(2)25(28)21-26-19-12-20-29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;3-2(4,5)1(6)7/h3-11,13-18,26H,12,19-21H2,1-2H3;(H,6,7)/q+1;.
What are the key properties of 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89462811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).