Geometry & MOs

Info

ID:	176783
PubChem CID:	76098661
Reduced:	NSO3C7H7 (1)
Stoich.:	ABC3D7E7 (1)
Weight, g/mol:	475.339664
ΔH_f, kcal/mol:	-83.17
Dipole, Da:	6.72
IP(EA), eV:	-9.41(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

11-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-(2-piperidin-1-ylethyl)undecanamide

Drug info:

PubChemData

Smile

CC1C2N(C1=O)C(=CS2)C(=O)O

DOS

IR

Vibrations