Geometry & MOs

Info

ID:	167094
PubChem CID:	74779404
Reduced:	OS2N4C21H31 (1)
Stoich.:	AB2C4D21E31 (1)
Weight, g/mol:	328.129731
ΔH_f, kcal/mol:	32.92
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754115
Charge, e:	1

Chem-info

IUPAC name:

3-(1,3-dimethyl-2,4-dioxopyrimidin-1-ium-5-ylidene)-N-(4-ethoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC[NH+]2CCCC(C2)CN(C)C(=O)CSC3=NN=C(S3)C

DOS

IR

Vibrations