Geometry & MOs

Info

ID:	166926
PubChem CID:	74755875
Reduced:	SO2N4C25H33 (1)
Stoich.:	AB2C4D25E33 (1)
Weight, g/mol:	438.214129
ΔH_f, kcal/mol:	5.14
Dipole, Da:	1.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.989619
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

C[NH+](CCCNC(=O)CCCCCN1C(=O)C2C=CC=CC2=NC1=S)CC3=CC=CC=C3

DOS

IR

Vibrations