Geometry & MOs

Info

ID:	166450
PubChem CID:	74689462
Reduced:	ON2C7H9 (3)
Stoich.:	AB2C7D9 (3)
Weight, g/mol:	489.172228
ΔH_f, kcal/mol:	-1.39
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.790036
Charge, e:	0

Chem-info

IUPAC name:

6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

C=CCNC(=O)C1=C([NH+](C2=NC3=CC=CC=[N+]3C(=O)C2=C1)CC[NH+]4CCOCC4)N

DOS

IR

Vibrations