Geometry & MOs

Info

ID:	164727
PubChem CID:	74443926
Reduced:	O3N5C22H30 (1)
Stoich.:	A3B5C22D30 (1)
Weight, g/mol:	431.208803
ΔH_f, kcal/mol:	-76.22
Dipole, Da:	2.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.859635
Charge, e:	2

Chem-info

IUPAC name:

7-[(3-chlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-1,3-dimethyl-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)CC2=NC3=[N+](C(=O)N(C(=O)C3N2CC4=CC=C(C=C4)C)C)C

DOS

IR

Vibrations