Geometry & MOs

Info

ID:	194362
PubChem CID:	78523682
Reduced:	SN3O6H17C18 (1)
Stoich.:	AB3C6D17E18 (1)
Weight, g/mol:	365.197751
ΔH_f, kcal/mol:	-124.06
Dipole, Da:	7.35
IP(EA), eV:	-8.98(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-methylphenyl)-6-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

Drug info:

PubChemData

Smile

CNC(=O)NC(=O)C(C1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

DOS

IR

Vibrations