Geometry & MOs

Info

ID:	395503
PubChem CID:	135025638
Reduced:	SO4N6H18C20 (1)
Stoich.:	AB4C6D18E20 (1)
Weight, g/mol:	827.435873
ΔH_f, kcal/mol:	-3.84
Dipole, Da:	5.23
IP(EA), eV:	-8.99(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[6-(diethylamino)-9-[2-[4-(3-tritylsulfanylpropyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

Drug info:

PubChemData

Smile

CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=C(O4)C

DOS

IR

Vibrations