Geometry & MOs

Info

ID:	193209
PubChem CID:	78356580
Reduced:	BrSO2N4C23H31 (1)
Stoich.:	ABC2D4E23F31 (1)
Weight, g/mol:	414.193
ΔH_f, kcal/mol:	-76.24
Dipole, Da:	5.28
IP(EA), eV:	-8.95(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-(3,4-dimethylphenyl)-2,4-dimethyl-7-(4-methylphenyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

Drug info:

PubChemData

Smile

C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)CN3C(=O)C4CC(CCC4NC3=S)Br

DOS

IR

Vibrations