Geometry & MOs

Info

ID:	138583
PubChem CID:	52388554
Reduced:	O2N4C22H27 (1)
Stoich.:	A2B4C22D27 (1)
Weight, g/mol:	341.143607
ΔH_f, kcal/mol:	16.97
Dipole, Da:	8.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.213900
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(1H-imidazol-3-ium-5-yl)ethyl]-2-[(3-methylthiophen-2-yl)methylamino]benzamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)CC3=NN=CN3C4=CC=CC=C4)O

DOS

IR

Vibrations