Geometry & MOs

Info

ID:	42291
PubChem CID:	8149401
Reduced:	OSN3C14H19 (1)
Stoich.:	ABC3D14E19 (1)
Weight, g/mol:	354.243304
ΔH_f, kcal/mol:	-33.61
Dipole, Da:	2.93
IP(EA), eV:	-8.53(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-1-[(R)-(4-methylphenyl)-phenylmethoxy]-3-[(2R)-2-methylpiperidin-1-ium-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NC

DOS

IR

Vibrations