Geometry & MOs

Info

ID:

411881

PubChem CID:

135084726

Reduced:

BrO2N4C56H66 (1)

Stoich.:

AB2C4D56E66 (1)

Weight, g/mol:

606.22458

ΔHf, kcal/mol:

83.79

Dipole, Da:

12.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.003709

Charge, e:

 0

Chem-info

IUPAC name:

4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethyl-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=CC6=C(C=C5)C=CC(=C6)C[N+]78CCC(CC7[C@@H](C9=CC=NC1=CC=CC=C91)OCC=C)C(C8)CC.[Br-]

DOS

IR

Vibrations