Geometry & MOs

Info

ID:	164722
PubChem CID:	74443921
Reduced:	O2N5C19H33 (1)
Stoich.:	A2B5C19D33 (1)
Weight, g/mol:	362.2556
ΔH_f, kcal/mol:	-76.71
Dipole, Da:	0.95
IP(EA), eV:	-8.81(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCCC[NH+]1CC2=NC3=[N+](C(=O)N(C(=O)C3N2CCC(C)C)C)C

DOS

IR

Vibrations