Geometry & MOs

Info

ID:	194328
PubChem CID:	78516698
Reduced:	N3O3H17C18 (1)
Stoich.:	A3B3C17D18 (1)
Weight, g/mol:	404.233802
ΔH_f, kcal/mol:	-28.2
Dipole, Da:	3.18
IP(EA), eV:	-9.44(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(2,4-dimethylphenyl)-4-[(1-ethylpyrrolidin-1-ium-2-yl)methyliminomethyl]-4H-isoquinoline-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NOC(=N2)CN3C(=O)C4CC=CCC4C3=O

DOS

IR

Vibrations