Geometry & MOs

Info

ID:	186947
PubChem CID:	77508155
Reduced:	O4N5C27H41 (1)
Stoich.:	A4B5C27D41 (1)
Weight, g/mol:	403.153693
ΔH_f, kcal/mol:	-164.01
Dipole, Da:	5.89
IP(EA), eV:	-8.44(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-chloro-1-[3-(3-methoxyphenyl)propyl]-3-pentylpurin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC(C(=O)N3CC(C4C3C(=O)CO4)NC)C(C)(C)C

DOS

IR

Vibrations