Geometry & MOs

Info

ID:	172792
PubChem CID:	75553307
Reduced:	N3O3H20C22 (1)
Stoich.:	A3B3C20D22 (1)
Weight, g/mol:	388.166117
ΔH_f, kcal/mol:	-31.9
Dipole, Da:	6.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.987451
Charge, e:	1

Chem-info

IUPAC name:

6-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC3=[N+](C(=O)N(C(=O)C3=C2C4=CC=C(C=C4)OC)C)C

DOS

IR

Vibrations