Geometry & MOs

Info

ID:	185166
PubChem CID:	77264166
Reduced:	O3N7C25H36 (1)
Stoich.:	A3B7C25D36 (1)
Weight, g/mol:	391.209378
ΔH_f, kcal/mol:	-37.55
Dipole, Da:	3.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.935679
Charge, e:	1

Chem-info

IUPAC name:

8-cyclopentyl-6-methyl-3-(3-morpholin-4-ylpropoxy)-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione

Drug info:

PubChemData

Smile

CCN(CC)CCNCCOC1=CC=C(C=C1)C2=NC3C(=[N+](C(=O)N(C3=O)C)C4CCCC4)N=N2

DOS

IR

Vibrations