Geometry & MOs

Info

ID:	164891
PubChem CID:	74467353
Reduced:	Cl3O3N4H14C22 (1)
Stoich.:	A3B3C4D14E22 (1)
Weight, g/mol:	452.07404
ΔH_f, kcal/mol:	23.16
Dipole, Da:	2.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.069614
Charge, e:	1

Chem-info

IUPAC name:

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-methylazanium

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])Cl)CC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations