Geometry & MOs

Info

ID:	192228
PubChem CID:	78248173
Reduced:	NO5C23H29 (1)
Stoich.:	AB5C23D29 (1)
Weight, g/mol:	482.136137
ΔH_f, kcal/mol:	-182.31
Dipole, Da:	2.89
IP(EA), eV:	-8.7(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)-6-hydroxy-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CCCN1C(C2=C(C1=O)OC3C(CC(CC3C2=O)C)C)C4=CC(=C(C=C4)O)OC

DOS

IR

Vibrations