Geometry & MOs

Info

ID:	135626
PubChem CID:	51905429
Reduced:	ON4C21H37 (1)
Stoich.:	AB4C21D37 (1)
Weight, g/mol:	297.290589
ΔH_f, kcal/mol:	-16.04
Dipole, Da:	2.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752666
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-1-(cyclohexylmethyl)-4-(2,2-dimethylpropyl)piperazin-1-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)CN2CC[NH+]([C@@H](C2)CCO)C3CCN(CC3)C(C)C

DOS

IR

Vibrations