Geometry & MOs

Info

ID:	167093
PubChem CID:	74779403
Reduced:	O3N5C23H34 (1)
Stoich.:	A3B5C23D34 (1)
Weight, g/mol:	419.193929
ΔH_f, kcal/mol:	-80.99
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786724
Charge, e:	1

Chem-info

IUPAC name:

N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-1-ium-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)CNC(=O)CC2C(=O)NCC[NH+]2CC3=CC=CC=C3OCC)C

DOS

IR

Vibrations