Geometry & MOs

Info

ID:	230186
PubChem CID:	87570375
Reduced:	NNaOC18H35 (1)
Stoich.:	ABCD18E35 (1)
Weight, g/mol:	466.135171
ΔH_f, kcal/mol:	-84.06
Dipole, Da:	3.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750000
Charge, e:	0

Chem-info

IUPAC name:

3-methoxycarbonyl-1-(4-nitrophenyl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-ium-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCC/C=C/CCCCCCCC(=O)N.[Na]

DOS

IR

Vibrations