Geometry & MOs

Info

ID:	174719
PubChem CID:	75806494
Reduced:	SO3N5H18C21 (1)
Stoich.:	AB3C5D18E21 (1)
Weight, g/mol:	507.180112
ΔH_f, kcal/mol:	7.92
Dipole, Da:	7.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.890246
Charge, e:	1

Chem-info

IUPAC name:

2-[6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(S2)N=C(CC3C(=O)NC4=CC=CC=C4C(=O)N3)[O-]

DOS

IR

Vibrations