Geometry & MOs

Info

ID:	395762
PubChem CID:	135026475
Reduced:	ON3C11H14 (1)
Stoich.:	AB3C11D14 (1)
Weight, g/mol:	536.336256
ΔH_f, kcal/mol:	42.45
Dipole, Da:	6.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.838394
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S)-1-oxido-1-[3-[(1R,2S)-1-oxido-2-(2-phenylethylcarbamoyl)piperidin-1-ium-1-yl]propyl]-N-(2-phenylethyl)piperidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)NC/C(=C/[N+]#N)/O

DOS

IR

Vibrations