Geometry & MOs

Info

ID:	192644
PubChem CID:	78296016
Reduced:	O4N6C18H29 (1)
Stoich.:	A4B6C18D29 (1)
Weight, g/mol:	401.173942
ΔH_f, kcal/mol:	-146.5
Dipole, Da:	2.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.856192
Charge, e:	0

Chem-info

IUPAC name:

5-(2-methylphenyl)-1-phenyl-5,7,8,9,10,10a-hexahydro-4aH-pyrimido[4,5-b]quinoline-2,4,6-trione

Drug info:

PubChemData

Smile

CCCN1C2C(=[N+](C(=O)N(C2=O)C)C)N=C1CN3CCN(CC3)C(=O)OCC

DOS

IR

Vibrations