Geometry & MOs

Info

ID:	214971
PubChem CID:	85083936
Reduced:	PS3O7N8C23H30 (1)
Stoich.:	AB3C7D8E23F30 (1)
Weight, g/mol:	656.270879
ΔH_f, kcal/mol:	-223.75
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023581
Charge, e:	0

Chem-info

IUPAC name:

N-[[6-oxo-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methyl]naphthalene-2-carbothioamide

Drug info:

PubChemData

Smile

CC1=C(N=C([N+](=C1N)C)SCCC2=C(N3C(C(C3=O)NC(=O)C(=CP(=O)(OC)OC)C4=CSC(=N4)N)SC2)C(=O)O)N

DOS

IR

Vibrations