Geometry & MOs

Info

ID:	411948
PubChem CID:	135084804
Reduced:	BrION2C26H28 (1)
Stoich.:	ABCD2E26F28 (1)
Weight, g/mol:	511.12464
ΔH_f, kcal/mol:	49.18
Dipole, Da:	13.55
IP(EA), eV:	-8.54(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(S)-[5-ethenyl-1-[(4-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations