Geometry & MOs

Info

ID:	173815
PubChem CID:	75686661
Reduced:	SN4O4C23H29 (1)
Stoich.:	AB4C4D23E29 (1)
Weight, g/mol:	421.206208
ΔH_f, kcal/mol:	-93.35
Dipole, Da:	4.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.206434
Charge, e:	1

Chem-info

IUPAC name:

N,N-dimethyl-2-phenyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C2=C(S1)CCC2)C(=O)N)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations