Geometry & MOs

Info

ID:	166924
PubChem CID:	74755470
Reduced:	SN3O4C26H26 (1)
Stoich.:	AB3C4D26E26 (1)
Weight, g/mol:	379.177016
ΔH_f, kcal/mol:	-49.74
Dipole, Da:	4.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756796
Charge, e:	1

Chem-info

IUPAC name:

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-2,3-dioxoquinoxalin-1-ium-6-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=CC=C(C=C4)C(=O)C5=CC=CS5

DOS

IR

Vibrations