Geometry & MOs

Info

ID:	194321
PubChem CID:	78515455
Reduced:	S2O3N4C18H20 (1)
Stoich.:	A2B3C4D18E20 (1)
Weight, g/mol:	324.171202
ΔH_f, kcal/mol:	-46.87
Dipole, Da:	3.49
IP(EA), eV:	-8.83(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C=C1N(C(=O)CS1)CCSC2=NN=CN2C3=CC=CC=C3C

DOS

IR

Vibrations