Geometry & MOs

Info

ID:	137890
PubChem CID:	52279639
Reduced:	ON6C20H29 (1)
Stoich.:	AB6C20D29 (1)
Weight, g/mol:	295.249787
ΔH_f, kcal/mol:	14.94
Dipole, Da:	2.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.936920
Charge, e:	1

Chem-info

IUPAC name:

2-[1-[[(3R)-1-hexylpiperidin-1-ium-3-yl]methyl]triazol-4-yl]ethanol

Drug info:

PubChemData

Smile

CCN(CC)C1=[NH+]C=C(C=C1)NC(=O)N2CCN(CC2)CC3=CC=NC=C3

DOS

IR

Vibrations