Geometry & MOs

Info

ID:	134127
PubChem CID:	51649927
Reduced:	ON3C19H36 (1)
Stoich.:	AB3C19D36 (1)
Weight, g/mol:	371.248724
ΔH_f, kcal/mol:	-59.51
Dipole, Da:	3.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753570
Charge, e:	1

Chem-info

IUPAC name:

(3S,4S)-1-benzyl-3-phenyl-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-amine

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@H](N1C(=O)CN2CCC(CC2)[NH+]3CCCCC3)C

DOS

IR

Vibrations