Geometry & MOs

Info

ID:	397631
PubChem CID:	135030493
Reduced:	ON3C26H32 (1)
Stoich.:	AB3C26D32 (1)
Weight, g/mol:	401.246713
ΔH_f, kcal/mol:	70.0
Dipole, Da:	17.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.934715
Charge, e:	0

Chem-info

IUPAC name:

N-[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-3-yl)methyl]cyclohex-2-en-1-imine

Drug info:

PubChemData

Smile

COC1=CC2=CC(=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@H]4C=C)N=C5CCCC=C5

DOS

IR

Vibrations