Geometry & MOs

Info

ID:	412294
PubChem CID:	135085179
Reduced:	FON2C29H32 (1)
Stoich.:	ABC2D29E32 (1)
Weight, g/mol:	540.15878
ΔH_f, kcal/mol:	27.77
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.225054
Charge, e:	0

Chem-info

IUPAC name:

4-[(R)-[1-[(2,3-difluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;bromide

Drug info:

PubChemData

Smile

C=CCO[C@@H](C1CC2CC[N+]1(CC2C=C)CC3=CC=CC=C3F)C4=CC=NC5=CC=CC=C45

DOS

IR

Vibrations