Geometry & MOs

Info

ID:	40186
PubChem CID:	8143711
Reduced:	SO2N4C21H25 (1)
Stoich.:	AB2C4D21E25 (1)
Weight, g/mol:	414.267114
ΔH_f, kcal/mol:	45.08
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.952477
Charge, e:	0

Chem-info

IUPAC name:

4-[anilino-(2-methylanilino)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC=CC=C4)OC

DOS

IR

Vibrations