Geometry & MOs

Info

ID:	165470
PubChem CID:	74553630
Reduced:	O2N5C25H34 (1)
Stoich.:	A2B5C25D34 (1)
Weight, g/mol:	411.276001
ΔH_f, kcal/mol:	-5.52
Dipole, Da:	5.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921685
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(cyclohexylmethyl)-4-[(4-pyrimidin-2-yloxyphenyl)methyl]piperazin-1-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1C)OC)CN2CC[NH+](CC2CCO)CC3=CC=CN3C4=NC=CC=N4

DOS

IR

Vibrations