Geometry & MOs

Info

ID:

411922

PubChem CID:

135084778

Reduced:

F2N2O4C55H64 (1)

Stoich.:

A2B2C4D55E64 (1)

Weight, g/mol:

500.12748

ΔHf, kcal/mol:

-125.0

Dipole, Da:

9.41

IP(EA), eV:

 -8.35(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[N+](C)(C[C@H]2[C@@H](OC(O2)(CCC3=CC=C(C=C3)F)CCC4=CC=C(C=C4)F)C[N+](C)(CC5=CC=C(C=C5)C)CC6=CC=C(C=C6)OC)CC7=CC=C(C=C7)OC

DOS

IR

Vibrations