Geometry & MOs

Info

ID:	166593
PubChem CID:	74713644
Reduced:	O3N5C20H26 (1)
Stoich.:	A3B5C20D26 (1)
Weight, g/mol:	419.08445
ΔH_f, kcal/mol:	-75.35
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.870947
Charge, e:	2

Chem-info

IUPAC name:

(7-bromo-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium

Drug info:

PubChemData

Smile

CCCC(C1=CC=CC=C1)NC(=O)C(C)[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C

DOS

IR

Vibrations