[3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

C27H30F3N2O3P — CID 140662777

IUPAC[3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESCNCC(=O)N(C)CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30F3N2O3P/c1-31-21-25(33)32(2)19-12-20-36(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)35-26(34)27(28,29)30/h3-11,13-18,31H,12,19-21H2,1-2H3
InChIKeyACOODJFTGADKPC-UHFFFAOYSA-N
MW518.52 g/mol
LogP3.60
Rot. Bonds10

About [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

[3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 140662777) has the molecular formula C27H30F3N2O3P and a molecular weight of 518.52 g/mol. Its IUPAC name is [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
PubChem CID140662777
Molecular FormulaC27H30F3N2O3P
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name[3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESCNCC(=O)N(C)CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30F3N2O3P/c1-31-21-25(33)32(2)19-12-20-36(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)35-26(34)27(28,29)30/h3-11,13-18,31H,12,19-21H2,1-2H3
InChIKeyACOODJFTGADKPC-UHFFFAOYSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
N2-[ammonio(imino)methyl]-N,N2-dimethyl-N-[3-(triphenylphosphonio) propyl]glycinamide bis(trifluoroacetate)
CID 71534818
3-[[2-(Dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
CID 89462811
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
Diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
CID 140662757
[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
Carbon dioxide;diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate;trifluoromethane
CID 160446485
Carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetate)
CID 173562450
Diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]propyl]amino]-2-oxoethyl]azanium
CID 140662758

Frequently Asked Questions

What is the IUPAC name of [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 140662777) is [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is CNCC(=O)N(C)CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The InChIKey is ACOODJFTGADKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N2O3P/c1-31-21-25(33)32(2)19-12-20-36(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)35-26(34)27(28,29)30/h3-11,13-18,31H,12,19-21H2,1-2H3.
What are the key properties of [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
[3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 518.52 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140662777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).