Geometry & MOs

Info

ID:	185165
PubChem CID:	77263980
Reduced:	O3N8C19H29 (1)
Stoich.:	A3B8C19D29 (1)
Weight, g/mol:	482.287963
ΔH_f, kcal/mol:	-44.88
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.902463
Charge, e:	1

Chem-info

IUPAC name:

8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=[N+](C1=O)C3CCCC3)N=NC(=N2)C(=O)NCCCN4CCNCC4

DOS

IR

Vibrations