bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)

C50H52F6N4O6P2 — CID 160834488

IUPACbis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)
SMILESNCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.NCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C23H25N2OP.2C2HF3O2/c2*24-19-23(26)25-17-10-18-27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;2*3-2(4,5)1(6)7/h2*1-9,11-16H,10,17-19,24H2;2*(H,6,7)
InChIKeySHFSZOYKIDJEAO-UHFFFAOYSA-N
MW980.92 g/mol
LogP3.49
Rot. Bonds16

About bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)

bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate) (PubChem CID 160834488) has the molecular formula C50H52F6N4O6P2 and a molecular weight of 980.92 g/mol. Its IUPAC name is bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)
PubChem CID160834488
Molecular FormulaC50H52F6N4O6P2
Molecular Weight980.92 g/mol
Exact Mass980.33
IUPAC Namebis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)
SMILESNCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.NCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C23H25N2OP.2C2HF3O2/c2*24-19-23(26)25-17-10-18-27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;2*3-2(4,5)1(6)7/h2*1-9,11-16H,10,17-19,24H2;2*(H,6,7)
InChIKeySHFSZOYKIDJEAO-UHFFFAOYSA-N
XLogP3.49
TPSA190.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500980.92
LogP ≤ 53.49
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

N2-[ammonio(imino)methyl]-N2-methyl-N-[3-(triphenylphosphonio)propyl]glycinamide bis(trifluoroacetate)
CID 71534816
3-[[2-(Dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
3-[[2-(Dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462842
N,N2-dimethyl-N-[3-(triphenylphosphonio)propyl]-glycinamide trifluoroacetate
CID 131736997
[3-[(2-Aminoacetyl)amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140698652
Carbon dioxide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;2,2,2-trifluoroacetate;trifluoromethane
CID 160348778
[3-[(2-Aminoacetyl)amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140698653
4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 157330896
[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
[2-Oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium
CID 23387098
[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

Frequently Asked Questions

What is the IUPAC name of bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate) (CID 160834488) is bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate) is NCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.NCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)?
The InChIKey is SHFSZOYKIDJEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N2OP.2C2HF3O2/c2*24-19-23(26)25-17-10-18-27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;2*3-2(4,5)1(6)7/h2*1-9,11-16H,10,17-19,24H2;2*(H,6,7).
What are the key properties of bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)?
bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate) has a molecular weight of 980.92 g/mol, XLogP of 3.49, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 160834488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).