Geometry & MOs

Info

ID:	412303
PubChem CID:	135085188
Reduced:	ON2C27H31 (1)
Stoich.:	AB2C27D31 (1)
Weight, g/mol:	494.15689
ΔH_f, kcal/mol:	41.85
Dipole, Da:	1.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.284807
Charge, e:	0

Chem-info

IUPAC name:

(R)-[5-ethenyl-1-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C[N+]23CCC(CC2[C@@H](C4=CC=NC5=CC=CC=C45)O)C(C3)C=C

DOS

IR

Vibrations