Geometry & MOs

Info

ID:	40407
PubChem CID:	8144064
Reduced:	SN6C20H25 (1)
Stoich.:	AB6C20D25 (1)
Weight, g/mol:	357.229051
ΔH_f, kcal/mol:	139.41
Dipole, Da:	1.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812037
Charge, e:	1

Chem-info

IUPAC name:

3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C(=S)N(N=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations