Geometry & MOs

Info

ID:

410238

PubChem CID:

135083029

Reduced:

N2O3C27H28 (2)

Stoich.:

A2B3C27D28 (2)

Weight, g/mol:

856.419986

ΔHf, kcal/mol:

-90.55

Dipole, Da:

6.88

IP(EA), eV:

 -8.55(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(2R,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@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)O[C@@H]([C@H]7C[C@@H]8CCN7C[C@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O

DOS

IR

Vibrations