Geometry & MOs

Info

ID:	52185
PubChem CID:	12014985
Reduced:	NO2H13C16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	660.283552
ΔH_f, kcal/mol:	14.62
Dipole, Da:	4.32
IP(EA), eV:	-8.68(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-oxido-1-[[2-[2-[2-[2-[2-[2-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]isoquinolin-2-ium

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C[N+](=C2CC3=CC=CC=C3O)[O-]

DOS

IR

Vibrations