Geometry & MOs

Info

ID:

11808

PubChem CID:

121308

Reduced:

BrClNO2C22H24 (2)

Stoich.:

ABCD2E22F24 (2)

Weight, g/mol:

898.13374

ΔHf, kcal/mol:

-116.24

Dipole, Da:

21.73

IP(EA), eV:

 -7.55(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[8-[[4-[4-[[3-(4-chlorobenzoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate;dibromide

Drug info:

PubChemData

Smile

C[N+]1(C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)C5=CC=C(C=C5)C[N+]6(C7CCC6CC(C7)OC(=O)C8=CC=C(C=C8)Cl)C.[Br-].[Br-]

DOS

IR

Vibrations