Geometry & MOs

Info

ID:	193437
PubChem CID:	78395089
Reduced:	OSN4C19H21 (1)
Stoich.:	ABC4D19E21 (1)
Weight, g/mol:	360.149421
ΔH_f, kcal/mol:	27.79
Dipole, Da:	6.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.168367
Charge, e:	1

Chem-info

IUPAC name:

1-(3-methylphenyl)-5-[[(4-methylpiperazin-4-ium-1-yl)amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C([NH+]=C2C=C1)N3CCCCC3)C=C4C(=O)NC(=S)N4

DOS

IR

Vibrations