Geometry & MOs

Info

ID:	134156
PubChem CID:	51654671
Reduced:	ON3C19H32 (1)
Stoich.:	AB3C19D32 (1)
Weight, g/mol:	386.16353
ΔH_f, kcal/mol:	-31.09
Dipole, Da:	4.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.009651
Charge, e:	1

Chem-info

IUPAC name:

2-chloro-N-[(2R)-1-oxo-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethylamino]propan-2-yl]benzamide

Drug info:

PubChemData

Smile

CCNC(=O)CN1CC[NH+](CC1)CC2=CC=C(C=C2)C(C)(C)C

DOS

IR

Vibrations