Geometry & MOs

Info

ID:

411871

PubChem CID:

135084716

Reduced:

BrON2C26H30 (2)

Stoich.:

ABC2D26E30 (2)

Weight, g/mol:

998.3532

ΔHf, kcal/mol:

93.61

Dipole, Da:

16.76

IP(EA), eV:

 -7.0(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(R)-[5-ethenyl-1-[[5-[[5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;methane;dibromide

Drug info:

PubChemData

Smile

C=CCO[C@@H](C1CC2CC[N+]1(CC2C=C)CC3=CC(=CC=C3)C[N+]45CCC(CC4[C@@H](C6=CC=NC7=CC=CC=C67)OCC=C)C(C5)C=C)C8=CC=NC9=CC=CC=C89.[Br-].[Br-]

DOS

IR

Vibrations