Geometry & MOs

Info

ID:	165873
PubChem CID:	74608411
Reduced:	SO2N6C22H29 (1)
Stoich.:	AB2C6D22E29 (1)
Weight, g/mol:	419.268511
ΔH_f, kcal/mol:	-17.29
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.053188
Charge, e:	2

Chem-info

IUPAC name:

2-[4-(1H-imidazo[1,2-a]pyridin-4-ium-2-ylmethyl)piperazin-1-ium-1-yl]-2-phenyl-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1=C(SC2C1C(=O)NC(N2)CN3CCN(CC3)CC4=C[N+]5=CC=CC=C5N4)C(=O)C

DOS

IR

Vibrations