Geometry & MOs

Info

ID:	192297
PubChem CID:	78254338
Reduced:	ON3C17H27 (1)
Stoich.:	AB3C17D27 (1)
Weight, g/mol:	401.185175
ΔH_f, kcal/mol:	-55.85
Dipole, Da:	2.72
IP(EA), eV:	-8.33(0.28)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione

Drug info:

PubChemData

Smile

CCCCCC1C(NC(NC1=O)NC2=CC=C(C=C2)C)C

DOS

IR

Vibrations