Geometry & MOs

Info

ID:	41786
PubChem CID:	8147111
Reduced:	SN3O5C17H19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	394.213067
ΔH_f, kcal/mol:	-83.57
Dipole, Da:	7.13
IP(EA), eV:	-9.27(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1=COC(=C1)CSCCNC(=O)CCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations