Geometry & MOs

Info

ID:	40036
PubChem CID:	8143461
Reduced:	SN4C18H27 (1)
Stoich.:	AB4C18D27 (1)
Weight, g/mol:	364.169488
ΔH_f, kcal/mol:	58.77
Dipole, Da:	4.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825686
Charge, e:	1

Chem-info

IUPAC name:

5-(3,5-dimethoxyphenyl)-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C)C3=CC=CC(=C3)C

DOS

IR

Vibrations