Geometry & MOs

Info

ID:	192646
PubChem CID:	78296018
Reduced:	O4N6C17H27 (1)
Stoich.:	A4B6C17D27 (1)
Weight, g/mol:	336.134816
ΔH_f, kcal/mol:	-106.64
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835407
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-5-phenyl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-10-ium-2,4,6-trione

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+]3CCOCC3)N(C2C(=O)N(C1=O)C)CCN4CCOCC4

DOS

IR

Vibrations