Geometry & MOs

Info

ID:	39896
PubChem CID:	8143160
Reduced:	ON4C21H22 (1)
Stoich.:	AB4C21D22 (1)
Weight, g/mol:	385.260351
ΔH_f, kcal/mol:	43.24
Dipole, Da:	3.66
IP(EA), eV:	-9.3(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(azocan-1-yl)-2-oxoethyl]-butyl-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCCCN(CC1=CC=CC=C1C#N)CC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations