Geometry & MOs

Info

ID:	412280
PubChem CID:	135085165
Reduced:	N3O3C26H28 (1)
Stoich.:	A3B3C26D28 (1)
Weight, g/mol:	544.05479
ΔH_f, kcal/mol:	48.38
Dipole, Da:	6.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.243815
Charge, e:	0

Chem-info

IUPAC name:

(S)-[1-[(3-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations