Geometry & MOs

Info

ID:	166552
PubChem CID:	74708003
Reduced:	O2N5C25H30 (1)
Stoich.:	A2B5C25D30 (1)
Weight, g/mol:	460.235352
ΔH_f, kcal/mol:	-6.19
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.189296
Charge, e:	2

Chem-info

IUPAC name:

8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1CCCN(C1)CC2=NC3=[N+](C(=O)N(C(=O)C3N2CC4=CC=CC5=CC=CC=C54)C)C

DOS

IR

Vibrations