Geometry & MOs

Info

ID:

410237

PubChem CID:

135083028

Reduced:

NPTiO6C28H33 (1)

Stoich.:

ABCD6E28F33 (1)

Weight, g/mol:

856.419986

ΔHf, kcal/mol:

-212.48

Dipole, Da:

14.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.144991

Charge, e:

 0

Chem-info

IUPAC name:

1-[(R)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]anthracene-9,10-dione

Drug info:

PubChemData

Smile

CC(C)O.[C-]#N.C1CO[C@@H]([C@H]([C@@H]1OC2=CC=CC=C2O)O)CP(=O)(C3=CC=CC=C3)C4=CC=CC=C4.[Ti]

DOS

IR

Vibrations