Geometry & MOs

Info

ID:	79595
PubChem CID:	49829656
Reduced:	N2O3C25H36 (1)
Stoich.:	A2B3C25D36 (1)
Weight, g/mol:	416.234289
ΔH_f, kcal/mol:	6.72
Dipole, Da:	4.57
IP(EA), eV:	-5.25(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-cyclohexylpiperazine-1,4-diium-2-yl]ethanol

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1C[NH+]2CC[NH+](CC2CCO)CC=CC3=CC=C(C=C3)OC

DOS

IR

Vibrations