Geometry & MOs

Info

ID:	173194
PubChem CID:	75609142
Reduced:	NS2O5H13C21 (1)
Stoich.:	AB2C5D13E21 (1)
Weight, g/mol:	288.183778
ΔH_f, kcal/mol:	-75.85
Dipole, Da:	2.89
IP(EA), eV:	-8.06(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-(3,3-dimethyl-2-oxobutyl)-3-propyl-3H-quinazoline-1,3-diium-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C=C3C(=O)C4=CC=CC=C4OC3=O

DOS

IR

Vibrations