Geometry & MOs

Info

ID:	137663
PubChem CID:	52242600
Reduced:	O2N6C21H24 (1)
Stoich.:	A2B6C21D24 (1)
Weight, g/mol:	412.260017
ΔH_f, kcal/mol:	6.5
Dipole, Da:	5.44
IP(EA), eV:	-9.5(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]methyl]acetamide

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)NCC1=CN=C(C=C1)N2C=NC=N2)NC(=O)CC3=CC=CC=C3

DOS

IR

Vibrations