Geometry & MOs

Info

ID:	166425
PubChem CID:	74688586
Reduced:	FO3N5C21H23 (1)
Stoich.:	AB3C5D21E23 (1)
Weight, g/mol:	443.12902
ΔH_f, kcal/mol:	-79.41
Dipole, Da:	8.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.842433
Charge, e:	1

Chem-info

IUPAC name:

2-benzyl-6-imino-8-(5-nitrothiophen-2-yl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

Drug info:

PubChemData

Smile

CC1=C[N+]2=C(N1CC3CCCO3)N=C4C2C(=O)N(C(=O)N4C)CC5=CC=CC=C5F

DOS

IR

Vibrations