Geometry & MOs

Info

ID:	166954
PubChem CID:	74758113
Reduced:	ClNO4H14C17 (1)
Stoich.:	ABC4D14E17 (1)
Weight, g/mol:	439.245764
ΔH_f, kcal/mol:	-42.69
Dipole, Da:	4.44
IP(EA), eV:	-9.4(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-hydroxy-1-methyl-9-(3-methylphenyl)-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)COC(=O)C=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations