gallium N-piperidin-1-ylcarbothioyl-N-[(E)-pyrazin-2-ylmethylideneamino]ethanamide hexafluorophosphate

Systemtic Name: gallium N-piperidin-1-ylcarbothioyl-N-[(E)-pyrazin-2-ylmethylideneamino]ethanamide hexafluorophosphate Openeye Name: gallium N-(piperidine-1-carbothioyl)-N-[(E)-pyrazin-2-ylmethyleneamino]acetamide hexafluorophosphate CAS Name: gallium N-[1-piperidinyl(sulfanylidene)methyl]-N-[(E)-2-pyrazinylmethylideneamino]acetamide hexafluorophosphate IUPAC Name: gallium N-(piperidine-1-carbothioyl)-N-[(E)-pyrazin-2-ylmethylideneamino]acetamide hexafluorophosphate Traditional Name: gallium N-(piperidine-1-carbothioyl)-N-[(E)-pyrazin-2-ylmethyleneamino]acetamide hexafluorophosphate Formula: C26H34F6GaN10O2PS2+2 MolecularWeight: 797.43114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C(=S)N1CCCCC1)N=CC2=NC=CN=C2.CC(=O)N(C(=S)N1CCCCC1)N=CC2=NC=CN=C2.F[P-](F)(F)(F)(F)F.[Ga+3]

Isomeric SMILES

CC(=O)N(/N=C/C1=NC=CN=C1)C(=S)N2CCCCC2.CC(=O)N(/N=C/C1=NC=CN=C1)C(=S)N2CCCCC2.F[P-](F)(F)(F)(F)F.[Ga+3]

InChI

InChI=1S/2C13H17N5OS.F6P.Ga/c2*1-11(19)18(13(20)17-7-3-2-4-8-17)16-10-12-9-14-5-6-15-12;1-7(2,3,4,5)6;/h2*5-6,9-10H,2-4,7-8H2,1H3;;/q;;-1;+3/b2*16-10+;;