Geometry & MOs

Info

ID:

412513

PubChem CID:

135085408

Reduced:

FBr2N4O4C48H55 (1)

Stoich.:

AB2C4D4E48F55 (1)

Weight, g/mol:

770.420734

ΔHf, kcal/mol:

-82.67

Dipole, Da:

11.3

IP(EA), eV:

 -7.84(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

(R)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@H](C3CC4CC[N+]3(CC4C=C)CC5=C(C(=CC=C5)C[N+]67CCC(CC6[C@@H](C8=C9C=C(C=CC9=NC=C8)OC)O)C(C7)C=C)F)O.[Br-].[Br-]

DOS

IR

Vibrations