Geometry & MOs

Info

ID:

411883

PubChem CID:

135084728

Reduced:

ON2C37H39 (1)

Stoich.:

AB2C37D39 (1)

Weight, g/mol:

646.31339

ΔHf, kcal/mol:

75.27

Dipole, Da:

3.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.821470

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1C[N+]2(CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)OCC=C)CC5=C6C=CC=CC6=CC7=CC=CC=C75

DOS

IR

Vibrations