Geometry & MOs

Info

ID:	411949
PubChem CID:	135084805
Reduced:	ION2C26H28 (1)
Stoich.:	ABC2D26E28 (1)
Weight, g/mol:	562.14428
ΔH_f, kcal/mol:	68.26
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.258730
Charge, e:	0

Chem-info

IUPAC name:

(S)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;bromide

Drug info:

PubChemData

Smile

C=CC1C[N+]2(CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)I

DOS

IR

Vibrations