Geometry & MOs

Info

ID:	222077
PubChem CID:	85293800
Reduced:	S2O5N9C20H20 (1)
Stoich.:	A2B5C9D20E20 (1)
Weight, g/mol:	451.182692
ΔH_f, kcal/mol:	-9.62
Dipole, Da:	4.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967826
Charge, e:	1

Chem-info

IUPAC name:

(4-ethoxy-4-oxo-2-phenylbut-2-enyl)-triphenylphosphanium

Drug info:

PubChemData

Smile

CCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4N=CN5)C(=O)O

DOS

IR

Vibrations