Geometry & MOs

Info

ID:	165042
PubChem CID:	74488578
Reduced:	O2N5C28H34 (1)
Stoich.:	A2B5C28D34 (1)
Weight, g/mol:	451.216772
ΔH_f, kcal/mol:	52.82
Dipole, Da:	6.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754850
Charge, e:	1

Chem-info

IUPAC name:

1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(thiolan-3-yl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione

Drug info:

PubChemData

Smile

C1C(C(NN1)C2=CC=CC=C2)C[NH+]3CC(CN(C(=O)C3)CC4=CN=CC=C4)OCC5=CC=CC=C5

DOS

IR

Vibrations