Geometry & MOs

Info

ID:	173798
PubChem CID:	75684677
Reduced:	N4O4C22H29 (1)
Stoich.:	A4B4C22D29 (1)
Weight, g/mol:	404.233802
ΔH_f, kcal/mol:	-118.01
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.376924
Charge, e:	1

Chem-info

IUPAC name:

2-(2,6-dimethylphenyl)-4-[[(1-ethylpyrrolidin-1-ium-2-yl)methylamino]methylidene]isoquinoline-1,3-dione

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)N)C2C(C(C3COC2O3)[NH2+]CC4=CC5=CC=CC=C5N=C4)[O-]

DOS

IR

Vibrations