Geometry & MOs

Info

ID:	233084
PubChem CID:	87692395
Reduced:	BrON2C8H22 (1)
Stoich.:	ABC2D8E22 (1)
Weight, g/mol:	767.482447
ΔH_f, kcal/mol:	-27.54
Dipole, Da:	11.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753413
Charge, e:	0

Chem-info

IUPAC name:

(1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[N+](C)(C)COC[N+](C)(C)C.[Br-]

DOS

IR

Vibrations