Geometry & MOs

Info

ID:	41882
PubChem CID:	8147632
Reduced:	O3N4C20H23 (1)
Stoich.:	A3B4C20D23 (1)
Weight, g/mol:	426.226705
ΔH_f, kcal/mol:	-54.83
Dipole, Da:	6.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764184
Charge, e:	2

Chem-info

IUPAC name:

6,7-dimethoxy-2-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O

DOS

IR

Vibrations