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

C27H30F3N2O3P — CID 131736997

IUPAC3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCNCC(=O)N(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30N2OP.C2HF3O2/c1-26-21-25(28)27(2)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;/p-1
InChIKeySRKYBCYDSNWAON-UHFFFAOYSA-M
MW518.52 g/mol
LogP2.35
Rot. Bonds9

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

3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 131736997) 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-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
PubChem CID131736997
Molecular FormulaC27H30F3N2O3P
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCNCC(=O)N(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30N2OP.C2HF3O2/c1-26-21-25(28)27(2)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;/p-1
InChIKeySRKYBCYDSNWAON-UHFFFAOYSA-M
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[2-[(triphenyl-lambda5-phosphanylidene)amino]ethyl]acetamide
CID 15579705
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
Carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)
CID 90424722
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-[Methyl-[2-(methylamino)acetyl]amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140662777
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
Bis(3-[(2-aminoacetyl)amino]propyl-triphenylphosphanium);bis(2,2,2-trifluoroacetate)
CID 160834488

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate (CID 131736997) is 3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate is CNCC(=O)N(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The InChIKey is SRKYBCYDSNWAON-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30N2OP.C2HF3O2/c1-26-21-25(28)27(2)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;/p-1.
What are the key properties of 3-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?
3-[methyl-[2-(methylamino)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-[methyl-[2-(methylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 131736997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).