Geometry & MOs

Info

ID:

412159

PubChem CID:

135085033

Reduced:

BrN2O2C38H49 (1)

Stoich.:

AB2C2D38E49 (1)

Weight, g/mol:

565.379404

ΔHf, kcal/mol:

51.31

Dipole, Da:

31.39

IP(EA), eV:

 -6.3(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[(S)-[1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-ynoxymethyl]quinoline

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)C[N+]23CCC(CC2[C@H](C4=CC=NC5=CC=CC=C45)OCC#C)C(C3)C=C.[Br-]

DOS

IR

Vibrations