Geometry & MOs

Info

ID:	192938
PubChem CID:	78326412
Reduced:	SO2N8C16H17 (1)
Stoich.:	AB2C8D16E17 (1)
Weight, g/mol:	477.081991
ΔH_f, kcal/mol:	121.28
Dipole, Da:	2.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804873
Charge, e:	1

Chem-info

IUPAC name:

1-benzyl-7-thiophen-2-yl-5,5-bis(trifluoromethyl)-6,8a-dihydro-4aH-pyrimido[4,5-d]pyrimidin-8-ium-2,4-dione

Drug info:

PubChemData

Smile

CN1C2C(C(=O)N(C1=O)C)N(C(=N2)SCC3=NN=N[N-]3)CC4=CC=CC=C4

DOS

IR

Vibrations