Geometry & MOs

Info

ID:	138052
PubChem CID:	52304160
Reduced:	NOC17H22 (1)
Stoich.:	ABC17D22 (1)
Weight, g/mol:	388.260017
ΔH_f, kcal/mol:	17.82
Dipole, Da:	2.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.100648
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[(2R)-3-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanoyl]amino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C[NH+](C)CC2=CC=CC=C2OC

DOS

IR

Vibrations