Geometry & MOs

Info

ID:	214196
PubChem CID:	84970656
Reduced:	F3O3N6C17H18 (1)
Stoich.:	A3B3C6D17E18 (1)
Weight, g/mol:	320.233802
ΔH_f, kcal/mol:	-172.15
Dipole, Da:	13.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774386
Charge, e:	1

Chem-info

IUPAC name:

methyl-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)N2C=NC=N2)[NH+](C)CN3C(=O)C(=O)N(C3=O)CC(F)(F)F

DOS

IR

Vibrations