Geometry & MOs

Info

ID:	166917
PubChem CID:	74754395
Reduced:	O3N6C27H37 (1)
Stoich.:	A3B6C27D37 (1)
Weight, g/mol:	509.258637
ΔH_f, kcal/mol:	-41.79
Dipole, Da:	1.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.170780
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[2-(4-benzylpiperidin-1-ium-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-ethylacetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=O)CCC3NC4C(CNN4C5=CC=CC=C5)C(=O)N3

DOS

IR

Vibrations