diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)

C29H31F6N4O5P — CID 71534816

IUPACdiaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESC[N+](CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H29N4OP.2C2HF3O2/c1-29(25(26)27)20-24(30)28-18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30);2*(H,6,7)
InChIKeySFMPPDXMQDTJDG-UHFFFAOYSA-N
MW660.55 g/mol
LogP-0.00
Rot. Bonds9

About diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 71534816) has the molecular formula C29H31F6N4O5P and a molecular weight of 660.55 g/mol. Its IUPAC name is diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namediaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID71534816
Molecular FormulaC29H31F6N4O5P
Molecular Weight660.55 g/mol
Exact Mass660.19
IUPAC Namediaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESC[N+](CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H29N4OP.2C2HF3O2/c1-29(25(26)27)20-24(30)28-18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30);2*(H,6,7)
InChIKeySFMPPDXMQDTJDG-UHFFFAOYSA-N
XLogP-0.00
TPSA164.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.55
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-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
Carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)
CID 90424722
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-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;2,2,2-trifluoroacetate
CID 136927320
Diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;2,2,2-trifluoroacetate
CID 136927333
Diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
CID 140662757

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate) (CID 71534816) is diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate) is C[N+](CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is SFMPPDXMQDTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4OP.2C2HF3O2/c1-29(25(26)27)20-24(30)28-18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30);2*(H,6,7).
What are the key properties of diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate)?
diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 660.55 g/mol, XLogP of -0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 71534816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).