Geometry & MOs

Info

ID:	176790
PubChem CID:	76100475
Reduced:	SN2O8H32C35 (1)
Stoich.:	AB2C8D32E35 (1)
Weight, g/mol:	513.272647
ΔH_f, kcal/mol:	-213.66
Dipole, Da:	5.92
IP(EA), eV:	-8.93(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-butyl-3-ethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CC(C(CC=CC1=NC2=CC=CC=C2O1)C3=CC4=C(C=C3)OCO4)N(CC5=CC6=CC=CC=C6S5)C(=O)CC(CC(=O)O)C(=O)O

DOS

IR

Vibrations