Geometry & MOs

Info

ID:	166271
PubChem CID:	74660464
Reduced:	Br2N3O5H12C17 (1)
Stoich.:	A2B3C5D12E17 (1)
Weight, g/mol:	365.201122
ΔH_f, kcal/mol:	-77.62
Dipole, Da:	6.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.223290
Charge, e:	1

Chem-info

IUPAC name:

3-[[1-[2-(cyclohexen-1-yl)ethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]propyl-dimethylazanium

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C(=O)NCC(=O)NN=CC3=C(C(=CC(=C3)Br)Br)[O-]

DOS

IR

Vibrations