[3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

C50H52F6N4O6P2 — CID 140698652

IUPAC[3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESNCC(=O)NCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.NCC(=O)NCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C25H26F3N2O3P/c2*26-25(27,28)24(32)33-34(20-11-4-1-5-12-20,21-13-6-2-7-14-21,22-15-8-3-9-16-22)18-10-17-30-23(31)19-29/h2*1-9,11-16H,10,17-19,29H2,(H,30,31)
InChIKeyZQIWAOOFDITKPN-UHFFFAOYSA-N
MW980.92 g/mol
LogP6.00
Rot. Bonds18

About [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

[3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 140698652) has the molecular formula C50H52F6N4O6P2 and a molecular weight of 980.92 g/mol. Its IUPAC name is [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
PubChem CID140698652
Molecular FormulaC50H52F6N4O6P2
Molecular Weight980.92 g/mol
Exact Mass980.33
IUPAC Name[3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESNCC(=O)NCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.NCC(=O)NCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C25H26F3N2O3P/c2*26-25(27,28)24(32)33-34(20-11-4-1-5-12-20,21-13-6-2-7-14-21,22-15-8-3-9-16-22)18-10-17-30-23(31)19-29/h2*1-9,11-16H,10,17-19,29H2,(H,30,31)
InChIKeyZQIWAOOFDITKPN-UHFFFAOYSA-N
XLogP6.00
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.92
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(Dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
[3-[Methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140662777
Bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)
CID 160834488
[3-[(2-Aminoacetyl)amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140698653
[2-Oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[2-[[2-[(2-triphenylphosphaniumylacetyl)amino]acetyl]amino]acetyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]-triphenylphosphanium
CID 23387092
[3-Oxo-3-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]propyl]-triphenylphosphanium
CID 57895890
N-[2-[3-aminopropyl-[2-[(2-diphenylphosphorylacetyl)amino]ethyl]amino]ethyl]-2-diphenylphosphorylacetamide
CID 58708343
[2-Oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium
CID 58969278
2-diphenylphosphoryl-N-[2-[2-[(2-diphenylphosphorylacetyl)amino]ethylamino]ethyl]acetamide
CID 85969190

Frequently Asked Questions

What is the IUPAC name of [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 140698652) is [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is NCC(=O)NCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.NCC(=O)NCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The InChIKey is ZQIWAOOFDITKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26F3N2O3P/c2*26-25(27,28)24(32)33-34(20-11-4-1-5-12-20,21-13-6-2-7-14-21,22-15-8-3-9-16-22)18-10-17-30-23(31)19-29/h2*1-9,11-16H,10,17-19,29H2,(H,30,31).
What are the key properties of [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
[3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 980.92 g/mol, XLogP of 6.00, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-aminoacetyl)amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140698652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).