diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium

C28H33F3N4O3P+ — CID 140662758

IUPACdiaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium
SMILESCN(CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[N+](C)=C(N)N
InChIInChI=1S/C28H32F3N4O3P/c1-34(25(36)21-35(2)27(32)33)19-12-20-39(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)38-26(37)28(29,30)31/h3-11,13-18H,12,19-21H2,1-2H3,(H3,32,33)/p+1
InChIKeyISNWVTHZHFQJSO-UHFFFAOYSA-O
MW561.57 g/mol
LogP2.30
Rot. Bonds10

About diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium

diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium (PubChem CID 140662758) has the molecular formula C28H33F3N4O3P+ and a molecular weight of 561.57 g/mol. Its IUPAC name is diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium
PubChem CID140662758
Molecular FormulaC28H33F3N4O3P+
Molecular Weight561.57 g/mol
Exact Mass561.22
IUPAC Namediaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium
SMILESCN(CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[N+](C)=C(N)N
InChIInChI=1S/C28H32F3N4O3P/c1-34(25(36)21-35(2)27(32)33)19-12-20-39(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)38-26(37)28(29,30)31/h3-11,13-18H,12,19-21H2,1-2H3,(H3,32,33)/p+1
InChIKeyISNWVTHZHFQJSO-UHFFFAOYSA-O
XLogP2.30
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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
(2-Amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)
CID 90424048
N,N2-dimethyl-N-[3-(triphenylphosphonio)propyl]-glycinamide trifluoroacetate
CID 131736997
N2-{(E)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}-N,N2-dimethyl-N-[3-(triphenylphosphonio)propyl]glycinamide trifluoroacetate
CID 131737000
Diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;2,2,2-trifluoroacetate
CID 136607455
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
[3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140662779

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium?
The IUPAC name of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium (CID 140662758) is diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium is CN(CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[N+](C)=C(N)N.
What is the InChIKey of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium?
The InChIKey is ISNWVTHZHFQJSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32F3N4O3P/c1-34(25(36)21-35(2)27(32)33)19-12-20-39(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)38-26(37)28(29,30)31/h3-11,13-18H,12,19-21H2,1-2H3,(H3,32,33)/p+1.
What are the key properties of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium?
diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium has a molecular weight of 561.57 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 140662758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).