Geometry & MOs

Info

ID:	218952
PubChem CID:	85090239
Reduced:	BrO2N3C29H34 (1)
Stoich.:	AB2C3D29E34 (1)
Weight, g/mol:	456.265102
ΔH_f, kcal/mol:	-19.03
Dipole, Da:	18.03
IP(EA), eV:	-7.66(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-methyl-N-[1-[3-(1H-pyrrol-3-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-9H-xanthene-4-carboxamide

Drug info:

PubChemData

Smile

CN(C1C[N+]2(CCC1CC2)CCCC3=CNC=C3)C(=O)C4=CC=CC5=C4OC6=CC=CC=C6C5.[Br-]

DOS

IR

Vibrations