3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate

C27H30F3N2O3P — CID 89462839

IUPAC3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCN(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H29N2OP.C2HF3O2/c1-27(2)21-25(28)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/h3-11,13-18H,12,19-21H2,1-2H3;(H,6,7)
InChIKeyFBQLYKSVLPQRSC-UHFFFAOYSA-N
MW518.52 g/mol
LogP2.35
Rot. Bonds9

About 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate

3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 89462839) has the molecular formula C27H30F3N2O3P and a molecular weight of 518.52 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
PubChem CID89462839
Molecular FormulaC27H30F3N2O3P
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCN(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H29N2OP.C2HF3O2/c1-27(2)21-25(28)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/h3-11,13-18H,12,19-21H2,1-2H3;(H,6,7)
InChIKeyFBQLYKSVLPQRSC-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate 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 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate (CID 89462839) is 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate is CN(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The InChIKey is FBQLYKSVLPQRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2OP.C2HF3O2/c1-27(2)21-25(28)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/h3-11,13-18H,12,19-21H2,1-2H3;(H,6,7).
What are the key properties of 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 518.52 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 89462839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).