Geometry & MOs

Info

ID:	193435
PubChem CID:	78395084
Reduced:	N4O6H13C18 (1)
Stoich.:	A4B6C13D18 (1)
Weight, g/mol:	326.165071
ΔH_f, kcal/mol:	-1.78
Dipole, Da:	8.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.123487
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1)[N+](=O)[O-])[O-])C=NNC(=O)C2=CC(=O)N=C3C2C=CC=C3

DOS

IR

Vibrations