Geometry & MOs

Info

ID:	173797
PubChem CID:	75684671
Reduced:	N3O4C24H32 (1)
Stoich.:	A3B4C24D32 (1)
Weight, g/mol:	413.21888
ΔH_f, kcal/mol:	-89.49
Dipole, Da:	4.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755355
Charge, e:	1

Chem-info

IUPAC name:

4-(4-carbamoylpiperidin-1-ium-1-yl)-2-(quinolin-3-ylmethylazaniumyl)-6,8-dioxabicyclo[3.2.1]octan-3-olate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C[NH2+]C2C3COC(O3)C(C2[O-])[NH+]4CCN(CC4)C5=CC=CC=C5

DOS

IR

Vibrations