chempirical

(((Z)-(1-Cyano-2-ethoxy-2-oxoethylidene)amino)oxy)-N,N-dimethyl(morpholin-4-yl)methaniminium hexafluorophosphate

C12H19F6N4O4PCAS 1075198-30-9428.27 g/mol

Open in Covalent MOL file
OONON+NONFP−FFFFF
EsterEtherNitrileOxime

Properties

Molecular formula
C12H19F6N4O4P
Molar mass
428.27 g/mol
Exact mass
428.1048 Da
logP
2.79Crippen estimate
Polar surface area
87.2 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
1075198-30-9
SMILES
CCOC(=O)/C(=N\OC(=[N+](C)C)N1CCOCC1)/C#N.F[P-](F)(F)(F)(F)F
InChIKey
GPDHNZNLPKYHCN-DZOOLQPHSA-N
InChI
InChI=1S/C12H19N4O4.F6P/c1-4-19-11(17)10(9-13)14-20-12(15(2)3)16-5-7-18-8-6-16;1-7(2,3,4,5)6/h4-8H2,1-3H3;/q+1;-1/b14-10-;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Comu

Work with (((Z)-(1-Cyano-2-ethoxy-2-oxoethylidene)amino)oxy)-N,N-dimethyl(morpholin-4-yl)methaniminium hexafluorophosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl cyanohydroxyiminoacetate3849-21-641 % similar Ethyl cyanoacrylate7085-85-033 % similar Ethyl (ethoxymethylene)cyanoacetate94-05-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook