Geometry & MOs

Info

ID:	166563
PubChem CID:	74710654
Reduced:	N2O4C20H23 (1)
Stoich.:	A2B4C20D23 (1)
Weight, g/mol:	354.145381
ΔH_f, kcal/mol:	-114.57
Dipole, Da:	6.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125167
Charge, e:	1

Chem-info

IUPAC name:

(9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=CC2=O)COC(=O)C3CC4CCCC(C3)C4=O

DOS

IR

Vibrations