Geometry & MOs

Info

ID:	136927
PubChem CID:	52123297
Reduced:	O2N5C27H33 (1)
Stoich.:	A2B5C27D33 (1)
Weight, g/mol:	475.294725
ΔH_f, kcal/mol:	-6.85
Dipole, Da:	8.97
IP(EA), eV:	-8.32(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C(O2)CN3CCC(CC3)C(=O)NCCN4CCCC5=CC=CC=C54

DOS

IR

Vibrations