Geometry & MOs

Info

ID:	40234
PubChem CID:	8143786
Reduced:	SN4C17H22 (1)
Stoich.:	AB4C17D22 (1)
Weight, g/mol:	298.191937
ΔH_f, kcal/mol:	84.85
Dipole, Da:	4.18
IP(EA), eV:	-8.2(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)C3CC3)CC4=CC=CC=C4

DOS

IR

Vibrations